Molecule SMILES: C1OC2CC1CC=C2
Rotational constants A, B, C (GHz): 3.10466, 2.55709, 2.05934
Dipole moment mu (Debye): 1.7109
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 754.8982
Zero-point vibrational energy (Hartree): 0.157819
Internal energy at 0 K (Hartree): -347.820916
Internal energy at 298.15 K (Hartree): -347.81481
Enthalpy at 298.15 K (Hartree): -347.813866
Free energy at 298.15 K (Hartree): -347.850827
Heat capacity at 298.15 K (cal/mol K): 25.289
Atomization energy at 0 K (kcal/mol): -1773.467818327
Atomization energy at 298.15 K (kcal/mol): -1785.634590328
Atomization enthalpy at 298.15 K (kcal/mol): -1795.71112985
Atomization free energy at 298.15 K (kcal/mol): -1652.109460254