Molecule SMILES: C1CC1OC1C2CC1C2
Rotational constants A, B, C (GHz): 4.45368, 0.98792, 0.9656
Dipole moment mu (Debye): 0.9686
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0952
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1327.934
Zero-point vibrational energy (Hartree): 0.183288
Internal energy at 0 K (Hartree): -387.012052
Internal energy at 298.15 K (Hartree): -387.004076
Enthalpy at 298.15 K (Hartree): -387.003132
Free energy at 298.15 K (Hartree): -387.045456
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -1989.216707689
Atomization energy at 298.15 K (kcal/mol): -2002.876323601
Atomization enthalpy at 298.15 K (kcal/mol): -2014.731223629
Atomization free energy at 298.15 K (kcal/mol): -1847.552158376