Molecule SMILES: CC1(O)C2CCC2C1=O
Rotational constants A, B, C (GHz): 2.31363, 1.65661, 1.30882
Dipole moment mu (Debye): 2.0123
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1057.9438
Zero-point vibrational energy (Hartree): 0.157946
Internal energy at 0 K (Hartree): -423.016232
Internal energy at 298.15 K (Hartree): -423.007426
Enthalpy at 298.15 K (Hartree): -423.006482
Free energy at 298.15 K (Hartree): -423.049944
Heat capacity at 298.15 K (cal/mol K): 33.363
Atomization energy at 0 K (kcal/mol): -1855.5064624601
Atomization energy at 298.15 K (kcal/mol): -1866.867512905
Atomization enthalpy at 298.15 K (kcal/mol): -1877.536420923
Atomization free energy at 298.15 K (kcal/mol): -1727.1501240191