Molecule SMILES: [NH3+]CC1=COC([O-])=C1O
Rotational constants A, B, C (GHz): 2.88281, 1.40175, 1.00347
Dipole moment mu (Debye): 12.4307
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.1187
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.11
Electronic spatial extent r2 (Bohr^2): 1134.7395
Zero-point vibrational energy (Hartree): 0.124574
Internal energy at 0 K (Hartree): -474.978895
Internal energy at 298.15 K (Hartree): -474.970628
Enthalpy at 298.15 K (Hartree): -474.969684
Free energy at 298.15 K (Hartree): -475.011546
Heat capacity at 298.15 K (cal/mol K): 31.567
Atomization energy at 0 K (kcal/mol): -1547.1397547341
Atomization energy at 298.15 K (kcal/mol): -1556.17211928
Atomization enthalpy at 298.15 K (kcal/mol): -1565.062039283
Atomization free energy at 298.15 K (kcal/mol): -1437.6099413111