Molecule SMILES: C1C2OCCOC1C=C2
Rotational constants A, B, C (GHz): 2.28573, 2.1562, 1.55518
Dipole moment mu (Debye): 0.6883
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 927.6079
Zero-point vibrational energy (Hartree): 0.162679
Internal energy at 0 K (Hartree): -423.021673
Internal energy at 298.15 K (Hartree): -423.014828
Enthalpy at 298.15 K (Hartree): -423.013884
Free energy at 298.15 K (Hartree): -423.052462
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1858.9207389291
Atomization energy at 298.15 K (kcal/mol): -1871.5123345231
Atomization enthalpy at 298.15 K (kcal/mol): -1882.181242541
Atomization free energy at 298.15 K (kcal/mol): -1728.7301916811