Molecule SMILES: CCC1CC(O)CC1C
Rotational constants A, B, C (GHz): 1.96384, 1.25297, 0.84889
Dipole moment mu (Debye): 1.4457
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1474.3593
Zero-point vibrational energy (Hartree): 0.229277
Internal energy at 0 K (Hartree): -389.512059
Internal energy at 298.15 K (Hartree): -389.501867
Enthalpy at 298.15 K (Hartree): -389.500923
Free energy at 298.15 K (Hartree): -389.54728
Heat capacity at 298.15 K (cal/mol K): 39.003
Atomization energy at 0 K (kcal/mol): -2302.2903604241
Atomization energy at 298.15 K (kcal/mol): -2318.1136273681
Atomization enthalpy at 298.15 K (kcal/mol): -2332.340511416
Atomization free energy at 298.15 K (kcal/mol): -2135.0240714201