Molecule SMILES: OC1C2CC1(CC2)C=O
Rotational constants A, B, C (GHz): 2.68835, 1.62295, 1.26279
Dipole moment mu (Debye): 2.8838
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1037.5441
Zero-point vibrational energy (Hartree): 0.160513
Internal energy at 0 K (Hartree): -423.025743
Internal energy at 298.15 K (Hartree): -423.017945
Enthalpy at 298.15 K (Hartree): -423.017001
Free energy at 298.15 K (Hartree): -423.057859
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -1861.474700559
Atomization energy at 298.15 K (kcal/mol): -1873.4682800761
Atomization enthalpy at 298.15 K (kcal/mol): -1884.137188094
Atomization free energy at 298.15 K (kcal/mol): -1732.1168577541