Molecule SMILES: OC12C=CCC1C1OC21
Rotational constants A, B, C (GHz): 2.32152, 2.11582, 1.55922
Dipole moment mu (Debye): 1.9312
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 907.6323
Zero-point vibrational energy (Hartree): 0.13631
Internal energy at 0 K (Hartree): -421.788168
Internal energy at 298.15 K (Hartree): -421.781054
Enthalpy at 298.15 K (Hartree): -421.78011
Free energy at 298.15 K (Hartree): -421.819271
Heat capacity at 298.15 K (cal/mol K): 29.045
Atomization energy at 0 K (kcal/mol): -1712.7368697981
Atomization energy at 298.15 K (kcal/mol): -1723.3825599831
Atomization enthalpy at 298.15 K (kcal/mol): -1732.865475991
Atomization free energy at 298.15 K (kcal/mol): -1596.114322148