Molecule SMILES: [NH3+]C1C2CC2C1C([O-])=O
Rotational constants A, B, C (GHz): 2.52201, 1.55967, 1.21514
Dipole moment mu (Debye): 6.4755
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1059.2382
Zero-point vibrational energy (Hartree): 0.149244
Internal energy at 0 K (Hartree): -439.08778
Internal energy at 298.15 K (Hartree): -439.07974
Enthalpy at 298.15 K (Hartree): -439.078796
Free energy at 298.15 K (Hartree): -439.120857
Heat capacity at 298.15 K (cal/mol K): 30.797
Atomization energy at 0 K (kcal/mol): -1751.7993050481
Atomization energy at 298.15 K (kcal/mol): -1762.7518471341
Atomization enthalpy at 298.15 K (kcal/mol): -1772.8277591471
Atomization free energy at 298.15 K (kcal/mol): -1629.4218723591