Molecule SMILES: OC1CCN2CC2C=C1
Rotational constants A, B, C (GHz): 3.24814, 1.33374, 1.05886
Dipole moment mu (Debye): 1.6391
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1159.844
Zero-point vibrational energy (Hartree): 0.172665
Internal energy at 0 K (Hartree): -403.11624
Internal energy at 298.15 K (Hartree): -403.108266
Enthalpy at 298.15 K (Hartree): -403.107322
Free energy at 298.15 K (Hartree): -403.148318
Heat capacity at 298.15 K (cal/mol K): 32.196
Atomization energy at 0 K (kcal/mol): -1905.991444037
Atomization energy at 298.15 K (kcal/mol): -1918.7631347141
Atomization enthalpy at 298.15 K (kcal/mol): -1930.025038737
Atomization free energy at 298.15 K (kcal/mol): -1769.8721917571