Molecule SMILES: O=CC1CC2COCC12
Rotational constants A, B, C (GHz): 2.95515, 1.34215, 1.14488
Dipole moment mu (Debye): 3.5278
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1116.0213
Zero-point vibrational energy (Hartree): 0.160699
Internal energy at 0 K (Hartree): -423.026435
Internal energy at 298.15 K (Hartree): -423.018627
Enthalpy at 298.15 K (Hartree): -423.017682
Free energy at 298.15 K (Hartree): -423.059567
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1861.9089367871
Atomization energy at 298.15 K (kcal/mol): -1873.8962412141
Atomization enthalpy at 298.15 K (kcal/mol): -1884.564521723
Atomization free energy at 298.15 K (kcal/mol): -1733.1886431261