Molecule SMILES: OC1CC1C1CCC1O
Rotational constants A, B, C (GHz): 2.78278, 1.14534, 0.92876
Dipole moment mu (Debye): 2.0578
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1314.7412
Zero-point vibrational energy (Hartree): 0.182036
Internal energy at 0 K (Hartree): -424.189221
Internal energy at 298.15 K (Hartree): -424.179929
Enthalpy at 298.15 K (Hartree): -424.178985
Free energy at 298.15 K (Hartree): -424.223607
Heat capacity at 298.15 K (cal/mol K): 35.42
Atomization energy at 0 K (kcal/mol): -1963.715996947
Atomization energy at 298.15 K (kcal/mol): -1976.5491835061
Atomization enthalpy at 298.15 K (kcal/mol): -1988.404083534
Atomization free energy at 298.15 K (kcal/mol): -1822.4116378001