Molecule SMILES: CC1(C[NH3+])OC1C([O-])=O
Rotational constants A, B, C (GHz): 2.79729, 1.12782, 0.9996
Dipole moment mu (Debye): 4.9486
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1238.9719
Zero-point vibrational energy (Hartree): 0.145492
Internal energy at 0 K (Hartree): -476.213329
Internal energy at 298.15 K (Hartree): -476.20368
Enthalpy at 298.15 K (Hartree): -476.202736
Free energy at 298.15 K (Hartree): -476.248054
Heat capacity at 298.15 K (cal/mol K): 35.291
Atomization energy at 0 K (kcal/mol): -1693.9065797261
Atomization energy at 298.15 K (kcal/mol): -1703.8488323221
Atomization enthalpy at 298.15 K (kcal/mol): -1713.9247443351
Atomization free energy at 298.15 K (kcal/mol): -1572.3072581971