Molecule SMILES: C1OC1C1=COC=C1
Rotational constants A, B, C (GHz): 6.20393, 1.39734, 1.22733
Dipole moment mu (Debye): 1.9337
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 944.0822
Zero-point vibrational energy (Hartree): 0.108259
Internal energy at 0 K (Hartree): -382.538018
Internal energy at 298.15 K (Hartree): -382.531514
Enthalpy at 298.15 K (Hartree): -382.530569
Free energy at 298.15 K (Hartree): -382.569229
Heat capacity at 298.15 K (cal/mol K): 24.075
Atomization energy at 0 K (kcal/mol): -1459.9561643101
Atomization energy at 298.15 K (kcal/mol): -1468.3183492441
Atomization enthalpy at 298.15 K (kcal/mol): -1476.022277237
Atomization free energy at 298.15 K (kcal/mol): -1365.899467809