Molecule SMILES: CC1C2COC1C21CO1
Rotational constants A, B, C (GHz): 3.2504, 1.47438, 1.29466
Dipole moment mu (Debye): 2.8136
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1044.394
Zero-point vibrational energy (Hartree): 0.159916
Internal energy at 0 K (Hartree): -422.976415
Internal energy at 298.15 K (Hartree): -422.968771
Enthalpy at 298.15 K (Hartree): -422.967827
Free energy at 298.15 K (Hartree): -423.008185
Heat capacity at 298.15 K (cal/mol K): 30.404
Atomization energy at 0 K (kcal/mol): -1830.520936607
Atomization energy at 298.15 K (kcal/mol): -1842.61115251
Atomization enthalpy at 298.15 K (kcal/mol): -1853.280060528
Atomization free energy at 298.15 K (kcal/mol): -1700.9459756881