Molecule SMILES: O=C1CC2CC1C(=O)C2
Rotational constants A, B, C (GHz): 2.38446, 1.83947, 1.38834
Dipole moment mu (Debye): 4.4082
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 966.4547
Zero-point vibrational energy (Hartree): 0.137711
Internal energy at 0 K (Hartree): -421.885859
Internal energy at 298.15 K (Hartree): -421.878882
Enthalpy at 298.15 K (Hartree): -421.877938
Free energy at 298.15 K (Hartree): -421.917353
Heat capacity at 298.15 K (cal/mol K): 28.002
Atomization energy at 0 K (kcal/mol): -1774.0388515171
Atomization energy at 298.15 K (kcal/mol): -1784.770510435
Atomization enthalpy at 298.15 K (kcal/mol): -1794.253426443
Atomization free energy at 298.15 K (kcal/mol): -1657.661659886