Molecule SMILES: CC1=CC2OC1C1CC21
Rotational constants A, B, C (GHz): 3.42826, 1.55764, 1.41343
Dipole moment mu (Debye): 1.833
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 998.7952
Zero-point vibrational energy (Hartree): 0.161357
Internal energy at 0 K (Hartree): -385.874935
Internal energy at 298.15 K (Hartree): -385.867897
Enthalpy at 298.15 K (Hartree): -385.866952
Free energy at 298.15 K (Hartree): -385.906022
Heat capacity at 298.15 K (cal/mol K): 29.264
Atomization energy at 0 K (kcal/mol): -1903.51717605
Atomization energy at 298.15 K (kcal/mol): -1915.9882899161
Atomization enthalpy at 298.15 K (kcal/mol): -1926.656570425
Atomization free energy at 298.15 K (kcal/mol): -1773.7696501561