Molecule SMILES: CC1CC2C3CC1OC23
Rotational constants A, B, C (GHz): 2.83831, 1.71408, 1.54582
Dipole moment mu (Debye): 1.3646
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 985.0867
Zero-point vibrational energy (Hartree): 0.186296
Internal energy at 0 K (Hartree): -387.102388
Internal energy at 298.15 K (Hartree): -387.095192
Enthalpy at 298.15 K (Hartree): -387.094247
Free energy at 298.15 K (Hartree): -387.133752
Heat capacity at 298.15 K (cal/mol K): 30.048
Atomization energy at 0 K (kcal/mol): -2045.9033607131
Atomization energy at 298.15 K (kcal/mol): -2060.0524336451
Atomization enthalpy at 298.15 K (kcal/mol): -2071.906706164
Atomization free energy at 298.15 K (kcal/mol): -1902.9586930401