Molecule SMILES: OCC1OC2CCC2=C1
Rotational constants A, B, C (GHz): 3.96737, 1.10199, 0.98663
Dipole moment mu (Debye): 2.8428
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1239.3119
Zero-point vibrational energy (Hartree): 0.160013
Internal energy at 0 K (Hartree): -422.992825
Internal energy at 298.15 K (Hartree): -422.984791
Enthalpy at 298.15 K (Hartree): -422.983847
Free energy at 298.15 K (Hartree): -423.025679
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1840.818359297
Atomization energy at 298.15 K (kcal/mol): -1852.66384669
Atomization enthalpy at 298.15 K (kcal/mol): -1863.3327547081
Atomization free energy at 298.15 K (kcal/mol): -1711.923618134