Molecule SMILES: C1OC11C2COC1C=C2
Rotational constants A, B, C (GHz): 2.82662, 1.83669, 1.62979
Dipole moment mu (Debye): 1.1733
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 893.7899
Zero-point vibrational energy (Hartree): 0.137626
Internal energy at 0 K (Hartree): -421.78871
Internal energy at 298.15 K (Hartree): -421.782072
Enthalpy at 298.15 K (Hartree): -421.781128
Free energy at 298.15 K (Hartree): -421.819397
Heat capacity at 298.15 K (cal/mol K): 27.383
Atomization energy at 0 K (kcal/mol): -1713.076979676
Atomization energy at 298.15 K (kcal/mol): -1724.021364145
Atomization enthalpy at 298.15 K (kcal/mol): -1733.504280153
Atomization free energy at 298.15 K (kcal/mol): -1596.1933882821