Molecule SMILES: CC1OC2CC1CC2=O
Rotational constants A, B, C (GHz): 2.61272, 1.57365, 1.46349
Dipole moment mu (Debye): 3.6117
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1008.5865
Zero-point vibrational energy (Hartree): 0.160851
Internal energy at 0 K (Hartree): -423.058905
Internal energy at 298.15 K (Hartree): -423.051388
Enthalpy at 298.15 K (Hartree): -423.050444
Free energy at 298.15 K (Hartree): -423.090739
Heat capacity at 298.15 K (cal/mol K): 30.187
Atomization energy at 0 K (kcal/mol): -1882.2841540171
Atomization energy at 298.15 K (kcal/mol): -1894.454063563
Atomization enthalpy at 298.15 K (kcal/mol): -1905.122971581
Atomization free energy at 298.15 K (kcal/mol): -1752.7493536741