Molecule SMILES: OC1C=CCC2OC12
Rotational constants A, B, C (GHz): 3.29968, 2.27006, 1.55269
Dipole moment mu (Debye): 2.3203
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 820.8879
Zero-point vibrational energy (Hartree): 0.131971
Internal energy at 0 K (Hartree): -383.731452
Internal energy at 298.15 K (Hartree): -383.724703
Enthalpy at 298.15 K (Hartree): -383.723759
Free energy at 298.15 K (Hartree): -383.762274
Heat capacity at 298.15 K (cal/mol K): 26.426
Atomization energy at 0 K (kcal/mol): -1580.995120302
Atomization energy at 298.15 K (kcal/mol): -1590.980671019
Atomization enthalpy at 298.15 K (kcal/mol): -1599.871218531
Atomization free energy at 298.15 K (kcal/mol): -1473.323361028