Molecule SMILES: O=C1CC2CC1CC2=O
Rotational constants A, B, C (GHz): 2.99272, 1.43794, 1.41319
Dipole moment mu (Debye): 2.5566
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 985.7899
Zero-point vibrational energy (Hartree): 0.137721
Internal energy at 0 K (Hartree): -421.885504
Internal energy at 298.15 K (Hartree): -421.8785
Enthalpy at 298.15 K (Hartree): -421.877556
Free energy at 298.15 K (Hartree): -421.917023
Heat capacity at 298.15 K (cal/mol K): 28.029
Atomization energy at 0 K (kcal/mol): -1773.8160858221
Atomization energy at 298.15 K (kcal/mol): -1784.5308019971
Atomization enthalpy at 298.15 K (kcal/mol): -1794.013718005
Atomization free energy at 298.15 K (kcal/mol): -1657.4545819161