Molecule SMILES: CCCC12CC1OC2=O
Rotational constants A, B, C (GHz): 3.08575, 1.05551, 0.87045
Dipole moment mu (Debye): 4.0844
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1374.9166
Zero-point vibrational energy (Hartree): 0.158291
Internal energy at 0 K (Hartree): -423.032065
Internal energy at 298.15 K (Hartree): -423.023177
Enthalpy at 298.15 K (Hartree): -423.022233
Free energy at 298.15 K (Hartree): -423.066373
Heat capacity at 298.15 K (cal/mol K): 32.647
Atomization energy at 0 K (kcal/mol): -1865.4418124571
Atomization energy at 298.15 K (kcal/mol): -1876.7514071641
Atomization enthalpy at 298.15 K (kcal/mol): -1887.4203151821
Atomization free energy at 298.15 K (kcal/mol): -1737.4594693801