Molecule SMILES: CC1CCN2CC1(O)C2
Rotational constants A, B, C (GHz): 2.31124, 1.84493, 1.26758
Dipole moment mu (Debye): 0.1354
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1075.2218
Zero-point vibrational energy (Hartree): 0.196072
Internal energy at 0 K (Hartree): -404.327355
Internal energy at 298.15 K (Hartree): -404.319077
Enthalpy at 298.15 K (Hartree): -404.318133
Free energy at 298.15 K (Hartree): -404.35947
Heat capacity at 298.15 K (cal/mol K): 34.005
Atomization energy at 0 K (kcal/mol): -2038.1253866581
Atomization energy at 298.15 K (kcal/mol): -2052.4834200871
Atomization enthalpy at 298.15 K (kcal/mol): -2064.93131612
Atomization free energy at 298.15 K (kcal/mol): -1888.658390439