Molecule SMILES: CC1OC2CC1C21CO1
Rotational constants A, B, C (GHz): 2.56443, 1.79062, 1.39645
Dipole moment mu (Debye): 2.6317
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 998.6471
Zero-point vibrational energy (Hartree): 0.159716
Internal energy at 0 K (Hartree): -422.980207
Internal energy at 298.15 K (Hartree): -422.972639
Enthalpy at 298.15 K (Hartree): -422.971695
Free energy at 298.15 K (Hartree): -423.011839
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1832.9004507351
Atomization energy at 298.15 K (kcal/mol): -1845.0383573221
Atomization enthalpy at 298.15 K (kcal/mol): -1855.70726534
Atomization free energy at 298.15 K (kcal/mol): -1703.2388935741