Molecule SMILES: OC12C=CC3OCC1C23
Rotational constants A, B, C (GHz): 3.14296, 1.78654, 1.46501
Dipole moment mu (Debye): 1.6954
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 911.0169
Zero-point vibrational energy (Hartree): 0.137737
Internal energy at 0 K (Hartree): -421.808326
Internal energy at 298.15 K (Hartree): -421.801542
Enthalpy at 298.15 K (Hartree): -421.800598
Free energy at 298.15 K (Hartree): -421.83901
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1725.3861962201
Atomization energy at 298.15 K (kcal/mol): -1736.2389643751
Atomization enthalpy at 298.15 K (kcal/mol): -1745.721880383
Atomization free energy at 298.15 K (kcal/mol): -1608.500722299