Molecule SMILES: CCC12CC1(C)OC2=O
Rotational constants A, B, C (GHz): 2.247, 1.52059, 1.09483
Dipole moment mu (Debye): 4.3316
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1182.121
Zero-point vibrational energy (Hartree): 0.157509
Internal energy at 0 K (Hartree): -423.042813
Internal energy at 298.15 K (Hartree): -423.033629
Enthalpy at 298.15 K (Hartree): -423.032685
Free energy at 298.15 K (Hartree): -423.076934
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -1872.1862791891
Atomization energy at 298.15 K (kcal/mol): -1883.3101312321
Atomization enthalpy at 298.15 K (kcal/mol): -1893.9790392501
Atomization free energy at 298.15 K (kcal/mol): -1744.0865919291