Molecule SMILES: OC12CC1C1(O)CC1C2
Rotational constants A, B, C (GHz): 2.97469, 1.39367, 1.28193
Dipole moment mu (Debye): 2.21
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1063.5022
Zero-point vibrational energy (Hartree): 0.159095
Internal energy at 0 K (Hartree): -422.995229
Internal energy at 298.15 K (Hartree): -422.987197
Enthalpy at 298.15 K (Hartree): -422.986253
Free energy at 298.15 K (Hartree): -423.027033
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1842.3268909331
Atomization energy at 298.15 K (kcal/mol): -1854.1736333441
Atomization enthalpy at 298.15 K (kcal/mol): -1864.842541362
Atomization free energy at 298.15 K (kcal/mol): -1712.77326532