Molecule SMILES: [NH3+]CC1=COC([O-])=C1
Rotational constants A, B, C (GHz): 5.20614, 1.27104, 1.08597
Dipole moment mu (Debye): 4.8029
Isotropic polarizability alpha (Bohr^3): 63.43
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1055.4533
Zero-point vibrational energy (Hartree): 0.119639
Internal energy at 0 K (Hartree): -399.834967
Internal energy at 298.15 K (Hartree): -399.827502
Enthalpy at 298.15 K (Hartree): -399.826558
Free energy at 298.15 K (Hartree): -399.867066
Heat capacity at 298.15 K (cal/mol K): 27.286
Atomization energy at 0 K (kcal/mol): -1497.3475430931
Atomization energy at 298.15 K (kcal/mol): -1505.994617113
Atomization enthalpy at 298.15 K (kcal/mol): -1514.29216862
Atomization free energy at 298.15 K (kcal/mol): -1396.8544867791