Molecule SMILES: CC1(O)CC2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.74124, 1.29066, 1.172
Dipole moment mu (Debye): 1.9732
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1159.2215
Zero-point vibrational energy (Hartree): 0.156703
Internal energy at 0 K (Hartree): -423.024349
Internal energy at 298.15 K (Hartree): -423.014952
Enthalpy at 298.15 K (Hartree): -423.014007
Free energy at 298.15 K (Hartree): -423.05872
Heat capacity at 298.15 K (cal/mol K): 34.935
Atomization energy at 0 K (kcal/mol): -1860.599953013
Atomization energy at 298.15 K (kcal/mol): -1871.590145639
Atomization enthalpy at 298.15 K (kcal/mol): -1882.258426148
Atomization free energy at 298.15 K (kcal/mol): -1732.6571430031