Molecule SMILES: C1C2CC3OC3C1C=C2
Rotational constants A, B, C (GHz): 2.83711, 1.92996, 1.61552
Dipole moment mu (Debye): 1.719
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 903.4233
Zero-point vibrational energy (Hartree): 0.163339
Internal energy at 0 K (Hartree): -385.890806
Internal energy at 298.15 K (Hartree): -385.884417
Enthalpy at 298.15 K (Hartree): -385.883473
Free energy at 298.15 K (Hartree): -385.921098
Heat capacity at 298.15 K (cal/mol K): 27.612
Atomization energy at 0 K (kcal/mol): -1913.476371389
Atomization energy at 298.15 K (kcal/mol): -1926.354738596
Atomization enthalpy at 298.15 K (kcal/mol): -1937.023646614
Atomization free energy at 298.15 K (kcal/mol): -1783.22997584