Molecule SMILES: CC1OCC2OCC2=C1
Rotational constants A, B, C (GHz): 3.44273, 1.32557, 1.08099
Dipole moment mu (Debye): 1.8294
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1147.2395
Zero-point vibrational energy (Hartree): 0.160148
Internal energy at 0 K (Hartree): -422.997883
Internal energy at 298.15 K (Hartree): -422.990013
Enthalpy at 298.15 K (Hartree): -422.989069
Free energy at 298.15 K (Hartree): -423.030152
Heat capacity at 298.15 K (cal/mol K): 30.699
Atomization energy at 0 K (kcal/mol): -1843.9922998191
Atomization energy at 298.15 K (kcal/mol): -1855.940698688
Atomization enthalpy at 298.15 K (kcal/mol): -1866.609606706
Atomization free energy at 298.15 K (kcal/mol): -1714.730465891