Molecule SMILES: CC([NH3+])C1=COC=C1[O-]
Rotational constants A, B, C (GHz): 2.55509, 1.47116, 0.96944
Dipole moment mu (Debye): 3.794
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1193.7936
Zero-point vibrational energy (Hartree): 0.148949
Internal energy at 0 K (Hartree): -439.107972
Internal energy at 298.15 K (Hartree): -439.099585
Enthalpy at 298.15 K (Hartree): -439.098641
Free energy at 298.15 K (Hartree): -439.140853
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1764.4699667761
Atomization energy at 298.15 K (kcal/mol): -1775.2047632391
Atomization enthalpy at 298.15 K (kcal/mol): -1785.2806752521
Atomization free energy at 298.15 K (kcal/mol): -1641.9695423231