Molecule SMILES: CC1C2CC2(O)C1=O
Rotational constants A, B, C (GHz): 3.17203, 2.05315, 1.42112
Dipole moment mu (Debye): 2.4976
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 884.0736
Zero-point vibrational energy (Hartree): 0.129276
Internal energy at 0 K (Hartree): -383.72948
Internal energy at 298.15 K (Hartree): -383.721687
Enthalpy at 298.15 K (Hartree): -383.720742
Free energy at 298.15 K (Hartree): -383.761431
Heat capacity at 298.15 K (cal/mol K): 29.189
Atomization energy at 0 K (kcal/mol): -1579.7576725541
Atomization energy at 298.15 K (kcal/mol): -1589.088103875
Atomization enthalpy at 298.15 K (kcal/mol): -1597.978023878
Atomization free energy at 298.15 K (kcal/mol): -1472.7943709411