Molecule SMILES: OCCC1CN=CO1
Rotational constants A, B, C (GHz): 5.71394, 1.06977, 0.97422
Dipole moment mu (Debye): 2.2886
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1179.2053
Zero-point vibrational energy (Hartree): 0.143008
Internal energy at 0 K (Hartree): -401.00741
Internal energy at 298.15 K (Hartree): -400.999362
Enthalpy at 298.15 K (Hartree): -400.998418
Free energy at 298.15 K (Hartree): -401.040793
Heat capacity at 298.15 K (cal/mol K): 28.32
Atomization energy at 0 K (kcal/mol): -1605.2144576661
Atomization energy at 298.15 K (kcal/mol): -1615.272799427
Atomization enthalpy at 298.15 K (kcal/mol): -1624.756342944
Atomization free energy at 298.15 K (kcal/mol): -1492.1561611361