Molecule SMILES: CC([NH3+])C1=C([O-])C=CO1
Rotational constants A, B, C (GHz): 2.02065, 1.08896, 0.87496
Dipole moment mu (Debye): 3.8131
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1432.4793
Zero-point vibrational energy (Hartree): 0.142998
Internal energy at 0 K (Hartree): -439.10817
Internal energy at 298.15 K (Hartree): -439.096678
Enthalpy at 298.15 K (Hartree): -439.095734
Free energy at 298.15 K (Hartree): -439.146777
Heat capacity at 298.15 K (cal/mol K): 37.893
Atomization energy at 0 K (kcal/mol): -1764.594213558
Atomization energy at 298.15 K (kcal/mol): -1773.3805945761
Atomization enthalpy at 298.15 K (kcal/mol): -1783.4565065891
Atomization free energy at 298.15 K (kcal/mol): -1645.6869056391