Molecule SMILES: [NH3+]C1(CC=CC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.92488, 1.32351, 1.19429
Dipole moment mu (Debye): 4.8592
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1094.976
Zero-point vibrational energy (Hartree): 0.149083
Internal energy at 0 K (Hartree): -439.132217
Internal energy at 298.15 K (Hartree): -439.12402
Enthalpy at 298.15 K (Hartree): -439.123076
Free energy at 298.15 K (Hartree): -439.16516
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1779.6839224811
Atomization energy at 298.15 K (kcal/mol): -1790.5379456541
Atomization enthalpy at 298.15 K (kcal/mol): -1800.6138576671
Atomization free energy at 298.15 K (kcal/mol): -1657.2224035861