Molecule SMILES: CC1=CC2OC2CC1
Rotational constants A, B, C (GHz): 3.90514, 1.80786, 1.4148
Dipole moment mu (Debye): 1.8941
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 921.6576
Zero-point vibrational energy (Hartree): 0.155068
Internal energy at 0 K (Hartree): -347.810343
Internal energy at 298.15 K (Hartree): -347.803171
Enthalpy at 298.15 K (Hartree): -347.802227
Free energy at 298.15 K (Hartree): -347.84141
Heat capacity at 298.15 K (cal/mol K): 28.135
Atomization energy at 0 K (kcal/mol): -1766.83316567
Atomization energy at 298.15 K (kcal/mol): -1778.3310130771
Atomization enthalpy at 298.15 K (kcal/mol): -1788.407552599
Atomization free energy at 298.15 K (kcal/mol): -1646.200208001