Molecule SMILES: OC1C=C2COC2C1O
Rotational constants A, B, C (GHz): 3.21562, 1.50217, 1.21815
Dipole moment mu (Debye): 2.4834
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1018.7306
Zero-point vibrational energy (Hartree): 0.137054
Internal energy at 0 K (Hartree): -458.917158
Internal energy at 298.15 K (Hartree): -458.909729
Enthalpy at 298.15 K (Hartree): -458.908785
Free energy at 298.15 K (Hartree): -458.948839
Heat capacity at 298.15 K (cal/mol K): 29.62
Atomization energy at 0 K (kcal/mol): -1657.003402945
Atomization energy at 298.15 K (kcal/mol): -1667.4508002861
Atomization enthalpy at 298.15 K (kcal/mol): -1676.9337162941
Atomization free energy at 298.15 K (kcal/mol): -1540.4875318251