Molecule SMILES: O=CCN1C2CC1CC2
Rotational constants A, B, C (GHz): 4.04516, 0.9678, 0.94079
Dipole moment mu (Debye): 3.0518
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1319.3144
Zero-point vibrational energy (Hartree): 0.171657
Internal energy at 0 K (Hartree): -403.121217
Internal energy at 298.15 K (Hartree): -403.113139
Enthalpy at 298.15 K (Hartree): -403.112195
Free energy at 298.15 K (Hartree): -403.154661
Heat capacity at 298.15 K (cal/mol K): 30.988
Atomization energy at 0 K (kcal/mol): -1909.11455633
Atomization energy at 298.15 K (kcal/mol): -1921.8209860711
Atomization enthalpy at 298.15 K (kcal/mol): -1933.082890094
Atomization free energy at 298.15 K (kcal/mol): -1773.852481344