Molecule SMILES: O=CC1COC2CC1C2
Rotational constants A, B, C (GHz): 3.18139, 1.3678, 1.19499
Dipole moment mu (Debye): 2.7611
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1080.3132
Zero-point vibrational energy (Hartree): 0.160721
Internal energy at 0 K (Hartree): -423.018183
Internal energy at 298.15 K (Hartree): -423.01058
Enthalpy at 298.15 K (Hartree): -423.009636
Free energy at 298.15 K (Hartree): -423.050676
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1856.7307325191
Atomization energy at 298.15 K (kcal/mol): -1868.846676291
Atomization enthalpy at 298.15 K (kcal/mol): -1879.515584309
Atomization free energy at 298.15 K (kcal/mol): -1727.609460607