Molecule SMILES: [NH3+]C1C2CC1(C2)C([O-])=O
Rotational constants A, B, C (GHz): 2.51237, 1.60729, 1.17311
Dipole moment mu (Debye): 6.0112
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1067.4714
Zero-point vibrational energy (Hartree): 0.149607
Internal energy at 0 K (Hartree): -439.066232
Internal energy at 298.15 K (Hartree): -439.058363
Enthalpy at 298.15 K (Hartree): -439.057419
Free energy at 298.15 K (Hartree): -439.098721
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -1738.2777411161
Atomization energy at 298.15 K (kcal/mol): -1749.3375872411
Atomization enthalpy at 298.15 K (kcal/mol): -1759.413499254
Atomization free energy at 298.15 K (kcal/mol): -1615.5313331351