Molecule SMILES: OCCC1OCCC=C1
Rotational constants A, B, C (GHz): 4.04783, 0.83856, 0.73932
Dipole moment mu (Debye): 2.2081
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1561.043
Zero-point vibrational energy (Hartree): 0.183142
Internal energy at 0 K (Hartree): -424.227852
Internal energy at 298.15 K (Hartree): -424.218702
Enthalpy at 298.15 K (Hartree): -424.217758
Free energy at 298.15 K (Hartree): -424.262281
Heat capacity at 298.15 K (cal/mol K): 34.146
Atomization energy at 0 K (kcal/mol): -1987.957297126
Atomization energy at 298.15 K (kcal/mol): -2000.879589963
Atomization enthalpy at 298.15 K (kcal/mol): -2012.734489991
Atomization free energy at 298.15 K (kcal/mol): -1846.679920866