Molecule SMILES: CC1CC2COC2C=C1
Rotational constants A, B, C (GHz): 3.31685, 1.28308, 1.02932
Dipole moment mu (Debye): 2.0239
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1217.2367
Zero-point vibrational energy (Hartree): 0.184611
Internal energy at 0 K (Hartree): -387.089081
Internal energy at 298.15 K (Hartree): -387.081033
Enthalpy at 298.15 K (Hartree): -387.080089
Free energy at 298.15 K (Hartree): -387.121662
Heat capacity at 298.15 K (cal/mol K): 31.736
Atomization energy at 0 K (kcal/mol): -2037.5530984501
Atomization energy at 298.15 K (kcal/mol): -2051.1675337141
Atomization enthalpy at 298.15 K (kcal/mol): -2063.022433742
Atomization free energy at 298.15 K (kcal/mol): -1895.3721092301