Molecule SMILES: OC1COC2OCC=C12
Rotational constants A, B, C (GHz): 2.96899, 1.59678, 1.14463
Dipole moment mu (Debye): 1.6274
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1046.1071
Zero-point vibrational energy (Hartree): 0.137241
Internal energy at 0 K (Hartree): -458.951265
Internal energy at 298.15 K (Hartree): -458.943697
Enthalpy at 298.15 K (Hartree): -458.942752
Free energy at 298.15 K (Hartree): -458.983715
Heat capacity at 298.15 K (cal/mol K): 28.725
Atomization energy at 0 K (kcal/mol): -1678.405852408
Atomization energy at 298.15 K (kcal/mol): -1688.766025998
Atomization enthalpy at 298.15 K (kcal/mol): -1698.248314497
Atomization free energy at 298.15 K (kcal/mol): -1562.372535709