Molecule SMILES: CC1CC2CC(=O)C2O1
Rotational constants A, B, C (GHz): 2.45653, 1.6089, 1.37273
Dipole moment mu (Debye): 3.4178
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1033.4041
Zero-point vibrational energy (Hartree): 0.159395
Internal energy at 0 K (Hartree): -423.040614
Internal energy at 298.15 K (Hartree): -423.032516
Enthalpy at 298.15 K (Hartree): -423.031572
Free energy at 298.15 K (Hartree): -423.073525
Heat capacity at 298.15 K (cal/mol K): 31.177
Atomization energy at 0 K (kcal/mol): -1870.8063868981
Atomization energy at 298.15 K (kcal/mol): -1882.6117137151
Atomization enthalpy at 298.15 K (kcal/mol): -1893.280621733
Atomization free energy at 298.15 K (kcal/mol): -1741.9474137481