Molecule SMILES: [NH3+]CCC1=C([O-])OC=C1
Rotational constants A, B, C (GHz): 3.17055, 1.27232, 0.94265
Dipole moment mu (Debye): 4.4805
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.1737
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1222.8628
Zero-point vibrational energy (Hartree): 0.149557
Internal energy at 0 K (Hartree): -439.115702
Internal energy at 298.15 K (Hartree): -439.107593
Enthalpy at 298.15 K (Hartree): -439.106649
Free energy at 298.15 K (Hartree): -439.148717
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1769.3206113461
Atomization energy at 298.15 K (kcal/mol): -1780.2298553111
Atomization enthalpy at 298.15 K (kcal/mol): -1790.3057673241
Atomization free energy at 298.15 K (kcal/mol): -1646.9042730991