Molecule SMILES: CC1CC(=O)C1
Rotational constants A, B, C (GHz): 9.35988, 2.40174, 2.08257
Dipole moment mu (Debye): 2.8997
Isotropic polarizability alpha (Bohr^3): 53.83
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 615.4797
Zero-point vibrational energy (Hartree): 0.118664
Internal energy at 0 K (Hartree): -270.446915
Internal energy at 298.15 K (Hartree): -270.440714
Enthalpy at 298.15 K (Hartree): -270.43977
Free energy at 298.15 K (Hartree): -270.476747
Heat capacity at 298.15 K (cal/mol K): 22.568
Atomization energy at 0 K (kcal/mol): -1346.817546628
Atomization energy at 298.15 K (kcal/mol): -1355.36923928
Atomization enthalpy at 298.15 K (kcal/mol): -1363.0750498
Atomization free energy at 298.15 K (kcal/mol): -1257.034813926