Molecule SMILES: CC1CC=C(C1)C1CO1
Rotational constants A, B, C (GHz): 3.69361, 0.96334, 0.82889
Dipole moment mu (Debye): 1.7017
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1446.7025
Zero-point vibrational energy (Hartree): 0.18279
Internal energy at 0 K (Hartree): -387.088949
Internal energy at 298.15 K (Hartree): -387.080158
Enthalpy at 298.15 K (Hartree): -387.079214
Free energy at 298.15 K (Hartree): -387.122821
Heat capacity at 298.15 K (cal/mol K): 33.321
Atomization energy at 0 K (kcal/mol): -2037.4702672621
Atomization energy at 298.15 K (kcal/mol): -2050.6184633391
Atomization enthalpy at 298.15 K (kcal/mol): -2062.473363367
Atomization free energy at 298.15 K (kcal/mol): -1896.0993921611