Molecule SMILES: OC1CC2CC2(C1)C=O
Rotational constants A, B, C (GHz): 3.65206, 1.15349, 1.08362
Dipole moment mu (Debye): 3.713
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1164.9168
Zero-point vibrational energy (Hartree): 0.159552
Internal energy at 0 K (Hartree): -423.040895
Internal energy at 298.15 K (Hartree): -423.032601
Enthalpy at 298.15 K (Hartree): -423.031657
Free energy at 298.15 K (Hartree): -423.073597
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1870.982716927
Atomization energy at 298.15 K (kcal/mol): -1882.66505198
Atomization enthalpy at 298.15 K (kcal/mol): -1893.333959998
Atomization free energy at 298.15 K (kcal/mol): -1741.992594396