Molecule SMILES: CC1C=CC2OC1C=C2
Rotational constants A, B, C (GHz): 2.73009, 1.82471, 1.5118
Dipole moment mu (Debye): 1.5735
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 959.6943
Zero-point vibrational energy (Hartree): 0.161409
Internal energy at 0 K (Hartree): -385.893524
Internal energy at 298.15 K (Hartree): -385.88634
Enthalpy at 298.15 K (Hartree): -385.885396
Free energy at 298.15 K (Hartree): -385.924663
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1915.1819408511
Atomization energy at 298.15 K (kcal/mol): -1927.5614384031
Atomization enthalpy at 298.15 K (kcal/mol): -1938.230346421
Atomization free energy at 298.15 K (kcal/mol): -1785.4670454251