Molecule SMILES: CC1OCC=CCO1
Rotational constants A, B, C (GHz): 3.28724, 1.99451, 1.31668
Dipole moment mu (Debye): 1.8939
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 945.4048
Zero-point vibrational energy (Hartree): 0.154009
Internal energy at 0 K (Hartree): -384.939406
Internal energy at 298.15 K (Hartree): -384.931699
Enthalpy at 298.15 K (Hartree): -384.930754
Free energy at 298.15 K (Hartree): -384.971417
Heat capacity at 298.15 K (cal/mol K): 28.993
Atomization energy at 0 K (kcal/mol): -1711.1455069741
Atomization energy at 298.15 K (kcal/mol): -1722.307009557
Atomization enthalpy at 298.15 K (kcal/mol): -1732.38292157
Atomization free energy at 298.15 K (kcal/mol): -1590.848894129