Molecule SMILES: [NH3+]CC1=C([O-])OC=C1
Rotational constants A, B, C (GHz): 3.78279, 1.87935, 1.29366
Dipole moment mu (Debye): 3.6986
Isotropic polarizability alpha (Bohr^3): 63.4
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 902.0948
Zero-point vibrational energy (Hartree): 0.120982
Internal energy at 0 K (Hartree): -399.822662
Internal energy at 298.15 K (Hartree): -399.815644
Enthalpy at 298.15 K (Hartree): -399.8147
Free energy at 298.15 K (Hartree): -399.85384
Heat capacity at 298.15 K (cal/mol K): 26.812
Atomization energy at 0 K (kcal/mol): -1489.626044848
Atomization energy at 298.15 K (kcal/mol): -1498.5536153911
Atomization enthalpy at 298.15 K (kcal/mol): -1506.8511668981
Atomization free energy at 298.15 K (kcal/mol): -1388.5550527451