Molecule SMILES: OC1CCC2OCC2=C1
Rotational constants A, B, C (GHz): 3.21376, 1.32252, 1.06956
Dipole moment mu (Debye): 0.659
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1144.9321
Zero-point vibrational energy (Hartree): 0.160854
Internal energy at 0 K (Hartree): -423.00752
Internal energy at 298.15 K (Hartree): -422.999713
Enthalpy at 298.15 K (Hartree): -422.998768
Free energy at 298.15 K (Hartree): -423.039722
Heat capacity at 298.15 K (cal/mol K): 30.859
Atomization energy at 0 K (kcal/mol): -1850.0396040521
Atomization energy at 298.15 K (kcal/mol): -1862.0275359881
Atomization enthalpy at 298.15 K (kcal/mol): -1872.695816497
Atomization free energy at 298.15 K (kcal/mol): -1720.7357270211