Molecule SMILES: CC1C2OC(C=C2)C1C
Rotational constants A, B, C (GHz): 2.28969, 1.87333, 1.52526
Dipole moment mu (Debye): 1.6154
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1003.5158
Zero-point vibrational energy (Hartree): 0.184339
Internal energy at 0 K (Hartree): -387.093
Internal energy at 298.15 K (Hartree): -387.085098
Enthalpy at 298.15 K (Hartree): -387.084154
Free energy at 298.15 K (Hartree): -387.124814
Heat capacity at 298.15 K (cal/mol K): 32.301
Atomization energy at 0 K (kcal/mol): -2040.0123062211
Atomization energy at 298.15 K (kcal/mol): -2053.718357799
Atomization enthalpy at 298.15 K (kcal/mol): -2065.573257827
Atomization free energy at 298.15 K (kcal/mol): -1897.350017598