Molecule SMILES: CCC1(CO1)C1CC1O
Rotational constants A, B, C (GHz): 2.7652, 1.2128, 1.08789
Dipole moment mu (Debye): 2.6472
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1238.4243
Zero-point vibrational energy (Hartree): 0.181074
Internal energy at 0 K (Hartree): -424.190706
Internal energy at 298.15 K (Hartree): -424.181322
Enthalpy at 298.15 K (Hartree): -424.180377
Free energy at 298.15 K (Hartree): -424.224885
Heat capacity at 298.15 K (cal/mol K): 35.905
Atomization energy at 0 K (kcal/mol): -1964.647847812
Atomization energy at 298.15 K (kcal/mol): -1977.4233035431
Atomization enthalpy at 298.15 K (kcal/mol): -1989.2775760621
Atomization free energy at 298.15 K (kcal/mol): -1823.213594302