Molecule SMILES: CC1=CC2OC2C1O
Rotational constants A, B, C (GHz): 3.32667, 2.18167, 1.52427
Dipole moment mu (Debye): 1.99
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 840.6107
Zero-point vibrational energy (Hartree): 0.130552
Internal energy at 0 K (Hartree): -383.726766
Internal energy at 298.15 K (Hartree): -383.719563
Enthalpy at 298.15 K (Hartree): -383.718619
Free energy at 298.15 K (Hartree): -383.757949
Heat capacity at 298.15 K (cal/mol K): 27.682
Atomization energy at 0 K (kcal/mol): -1578.0546131281
Atomization energy at 298.15 K (kcal/mol): -1587.755274759
Atomization enthalpy at 298.15 K (kcal/mol): -1596.645822271
Atomization free energy at 298.15 K (kcal/mol): -1470.609384603