Molecule SMILES: OCCC(CO)CC#N
Rotational constants A, B, C (GHz): 3.25957, 0.74683, 0.63672
Dipole moment mu (Debye): 3.7908
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1709.3064
Zero-point vibrational energy (Hartree): 0.169272
Internal energy at 0 K (Hartree): -440.289175
Internal energy at 298.15 K (Hartree): -440.278515
Enthalpy at 298.15 K (Hartree): -440.277571
Free energy at 298.15 K (Hartree): -440.325829
Heat capacity at 298.15 K (cal/mol K): 37.22
Atomization energy at 0 K (kcal/mol): -1877.8338601891
Atomization energy at 298.15 K (kcal/mol): -1888.9194341831
Atomization enthalpy at 298.15 K (kcal/mol): -1900.181338206
Atomization free energy at 298.15 K (kcal/mol): -1744.3300654211