Molecule SMILES: CC1CC2C1C=CC2=O
Rotational constants A, B, C (GHz): 3.47357, 1.29932, 1.04227
Dipole moment mu (Debye): 3.6855
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1170.7955
Zero-point vibrational energy (Hartree): 0.160381
Internal energy at 0 K (Hartree): -385.921087
Internal energy at 298.15 K (Hartree): -385.913134
Enthalpy at 298.15 K (Hartree): -385.91219
Free energy at 298.15 K (Hartree): -385.95422
Heat capacity at 298.15 K (cal/mol K): 30.634
Atomization energy at 0 K (kcal/mol): -1932.4779714181
Atomization energy at 298.15 K (kcal/mol): -1944.3749145491
Atomization enthalpy at 298.15 K (kcal/mol): -1955.043822567
Atomization free energy at 298.15 K (kcal/mol): -1804.0143289381