Molecule SMILES: [NH3+]C1CC2CC12C([O-])=O
Rotational constants A, B, C (GHz): 2.46902, 1.55221, 1.12328
Dipole moment mu (Debye): 5.6152
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1101.8176
Zero-point vibrational energy (Hartree): 0.148965
Internal energy at 0 K (Hartree): -439.090101
Internal energy at 298.15 K (Hartree): -439.081807
Enthalpy at 298.15 K (Hartree): -439.080862
Free energy at 298.15 K (Hartree): -439.123098
Heat capacity at 298.15 K (cal/mol K): 31.787
Atomization energy at 0 K (kcal/mol): -1753.2557534371
Atomization energy at 298.15 K (kcal/mol): -1764.0489082371
Atomization enthalpy at 298.15 K (kcal/mol): -1774.1241927411
Atomization free energy at 298.15 K (kcal/mol): -1630.8281200281