Molecule SMILES: O=C1C2CC(C2)C1=O
Rotational constants A, B, C (GHz): 3.08325, 2.4887, 1.74267
Dipole moment mu (Debye): 4.7078
Isotropic polarizability alpha (Bohr^3): 61.83
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 755.7362
Zero-point vibrational energy (Hartree): 0.108628
Internal energy at 0 K (Hartree): -382.550579
Internal energy at 298.15 K (Hartree): -382.544445
Enthalpy at 298.15 K (Hartree): -382.543501
Free energy at 298.15 K (Hartree): -382.580835
Heat capacity at 298.15 K (cal/mol K): 23.796
Atomization energy at 0 K (kcal/mol): -1467.8383048591
Atomization energy at 298.15 K (kcal/mol): -1476.432668123
Atomization enthalpy at 298.15 K (kcal/mol): -1484.137223625
Atomization free energy at 298.15 K (kcal/mol): -1373.1823372631