Molecule SMILES: CC1C=CC2OC2C=C1
Rotational constants A, B, C (GHz): 2.39405, 1.72927, 1.42794
Dipole moment mu (Debye): 1.5571
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1017.5123
Zero-point vibrational energy (Hartree): 0.160796
Internal energy at 0 K (Hartree): -385.875148
Internal energy at 298.15 K (Hartree): -385.867319
Enthalpy at 298.15 K (Hartree): -385.866375
Free energy at 298.15 K (Hartree): -385.907075
Heat capacity at 298.15 K (cal/mol K): 31.084
Atomization energy at 0 K (kcal/mol): -1903.6508354671
Atomization energy at 298.15 K (kcal/mol): -1915.6255897141
Atomization enthalpy at 298.15 K (kcal/mol): -1926.294497732
Atomization free energy at 298.15 K (kcal/mol): -1774.4304171331