Molecule SMILES: CC1C2C3C2C1(C)C3O
Rotational constants A, B, C (GHz): 2.30197, 1.66625, 1.41474
Dipole moment mu (Debye): 1.6911
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1060.4479
Zero-point vibrational energy (Hartree): 0.181914
Internal energy at 0 K (Hartree): -387.045352
Internal energy at 298.15 K (Hartree): -387.036685
Enthalpy at 298.15 K (Hartree): -387.035741
Free energy at 298.15 K (Hartree): -387.077844
Heat capacity at 298.15 K (cal/mol K): 34.62
Atomization energy at 0 K (kcal/mol): -2010.112757389
Atomization energy at 298.15 K (kcal/mol): -2023.3387645821
Atomization enthalpy at 298.15 K (kcal/mol): -2035.19366461
Atomization free energy at 298.15 K (kcal/mol): -1867.8759198681