Molecule SMILES: OC1(CCC1=O)C1CC1
Rotational constants A, B, C (GHz): 2.71291, 1.30858, 1.18434
Dipole moment mu (Debye): 1.988
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1144.1549
Zero-point vibrational energy (Hartree): 0.157648
Internal energy at 0 K (Hartree): -423.017016
Internal energy at 298.15 K (Hartree): -423.008043
Enthalpy at 298.15 K (Hartree): -423.007098
Free energy at 298.15 K (Hartree): -423.05093
Heat capacity at 298.15 K (cal/mol K): 33.744
Atomization energy at 0 K (kcal/mol): -1855.9984295161
Atomization energy at 298.15 K (kcal/mol): -1867.2546859581
Atomization enthalpy at 298.15 K (kcal/mol): -1877.922966467
Atomization free energy at 298.15 K (kcal/mol): -1727.7688478931