Molecule SMILES: OC1CC2C1CCC2=O
Rotational constants A, B, C (GHz): 2.72075, 1.49457, 1.25033
Dipole moment mu (Debye): 3.3437
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1060.0506
Zero-point vibrational energy (Hartree): 0.160198
Internal energy at 0 K (Hartree): -423.045393
Internal energy at 298.15 K (Hartree): -423.037332
Enthalpy at 298.15 K (Hartree): -423.036388
Free energy at 298.15 K (Hartree): -423.078542
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1873.8052524091
Atomization energy at 298.15 K (kcal/mol): -1885.633797059
Atomization enthalpy at 298.15 K (kcal/mol): -1896.302705077
Atomization free energy at 298.15 K (kcal/mol): -1745.0956264011