Molecule SMILES: CC1=CCC2C1C2(C)O
Rotational constants A, B, C (GHz): 2.51191, 1.39351, 1.18755
Dipole moment mu (Debye): 1.4298
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1168.9581
Zero-point vibrational energy (Hartree): 0.181514
Internal energy at 0 K (Hartree): -387.097023
Internal energy at 298.15 K (Hartree): -387.087938
Enthalpy at 298.15 K (Hartree): -387.086994
Free energy at 298.15 K (Hartree): -387.130019
Heat capacity at 298.15 K (cal/mol K): 35.685
Atomization energy at 0 K (kcal/mol): -2042.536774928
Atomization energy at 298.15 K (kcal/mol): -2055.5004833591
Atomization enthalpy at 298.15 K (kcal/mol): -2067.355383387
Atomization free energy at 298.15 K (kcal/mol): -1900.6162019431