Molecule SMILES: CC1([NH3+])COC1C([O-])=O
Rotational constants A, B, C (GHz): 2.37603, 1.46458, 1.17133
Dipole moment mu (Debye): 6.0952
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1104.985
Zero-point vibrational energy (Hartree): 0.146638
Internal energy at 0 K (Hartree): -476.227302
Internal energy at 298.15 K (Hartree): -476.218235
Enthalpy at 298.15 K (Hartree): -476.217291
Free energy at 298.15 K (Hartree): -476.261129
Heat capacity at 298.15 K (cal/mol K): 33.803
Atomization energy at 0 K (kcal/mol): -1702.6747629831
Atomization energy at 298.15 K (kcal/mol): -1712.9822258171
Atomization enthalpy at 298.15 K (kcal/mol): -1723.0581378301
Atomization free energy at 298.15 K (kcal/mol): -1580.511938372