Molecule SMILES: OC1CC2CC(C1)C2=O
Rotational constants A, B, C (GHz): 3.03589, 1.36112, 1.30673
Dipole moment mu (Debye): 2.1237
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1051.6804
Zero-point vibrational energy (Hartree): 0.160559
Internal energy at 0 K (Hartree): -423.036011
Internal energy at 298.15 K (Hartree): -423.027939
Enthalpy at 298.15 K (Hartree): -423.026995
Free energy at 298.15 K (Hartree): -423.068711
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1867.917962971
Atomization energy at 298.15 K (kcal/mol): -1879.7396050221
Atomization enthalpy at 298.15 K (kcal/mol): -1890.40851304
Atomization free energy at 298.15 K (kcal/mol): -1738.9265854221