Molecule SMILES: OCCC(O)C(O)C#N
Rotational constants A, B, C (GHz): 3.56673, 0.76944, 0.6611
Dipole moment mu (Debye): 3.7078
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1626.8937
Zero-point vibrational energy (Hartree): 0.144754
Internal energy at 0 K (Hartree): -476.213322
Internal energy at 298.15 K (Hartree): -476.20269
Enthalpy at 298.15 K (Hartree): -476.201746
Free energy at 298.15 K (Hartree): -476.249659
Heat capacity at 298.15 K (cal/mol K): 36.979
Atomization energy at 0 K (kcal/mol): -1693.9021871631
Atomization energy at 298.15 K (kcal/mol): -1703.2275984121
Atomization enthalpy at 298.15 K (kcal/mol): -1713.3035104251
Atomization free energy at 298.15 K (kcal/mol): -1573.314410142