Molecule SMILES: CC1(O)CC2CC1C2
Rotational constants A, B, C (GHz): 3.34429, 2.02521, 1.82848
Dipole moment mu (Debye): 1.2692
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 846.0672
Zero-point vibrational energy (Hartree): 0.178632
Internal energy at 0 K (Hartree): -348.999487
Internal energy at 298.15 K (Hartree): -348.992229
Enthalpy at 298.15 K (Hartree): -348.991285
Free energy at 298.15 K (Hartree): -349.030175
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1885.180108052
Atomization energy at 298.15 K (kcal/mol): -1898.401095173
Atomization enthalpy at 298.15 K (kcal/mol): -1909.663626705
Atomization free energy at 298.15 K (kcal/mol): -1750.9383627