Molecule SMILES: OC1C2OCC=CC12
Rotational constants A, B, C (GHz): 3.3691, 2.14821, 1.82876
Dipole moment mu (Debye): 2.0792
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 782.8118
Zero-point vibrational energy (Hartree): 0.131849
Internal energy at 0 K (Hartree): -383.714753
Internal energy at 298.15 K (Hartree): -383.708068
Enthalpy at 298.15 K (Hartree): -383.707124
Free energy at 298.15 K (Hartree): -383.74539
Heat capacity at 298.15 K (cal/mol K): 26.392
Atomization energy at 0 K (kcal/mol): -1570.516347511
Atomization energy at 298.15 K (kcal/mol): -1580.542058804
Atomization enthalpy at 298.15 K (kcal/mol): -1589.432606316
Atomization free energy at 298.15 K (kcal/mol): -1462.728499072