Molecule SMILES: CC([NH3+])C1=C([O-])OC=C1
Rotational constants A, B, C (GHz): 1.90954, 1.19659, 0.74183
Dipole moment mu (Debye): 2.6183
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1517.35
Zero-point vibrational energy (Hartree): 0.143746
Internal energy at 0 K (Hartree): -439.127337
Internal energy at 298.15 K (Hartree): -439.116337
Enthalpy at 298.15 K (Hartree): -439.115393
Free energy at 298.15 K (Hartree): -439.164476
Heat capacity at 298.15 K (cal/mol K): 37.444
Atomization energy at 0 K (kcal/mol): -1776.6216785611
Atomization energy at 298.15 K (kcal/mol): -1785.7167940071
Atomization enthalpy at 298.15 K (kcal/mol): -1795.7927060201
Atomization free energy at 298.15 K (kcal/mol): -1656.7931874301