Molecule SMILES: C(C(CO)(CO)C#N)N
Rotational constants A, B, C (GHz): 1.89925, 1.39226, 1.06709
Dipole moment mu (Debye): 4.2883
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1215.6938
Zero-point vibrational energy (Hartree): 0.159202
Internal energy at 0 K (Hartree): -456.336258
Internal energy at 298.15 K (Hartree): -456.32611
Enthalpy at 298.15 K (Hartree): -456.325166
Free energy at 298.15 K (Hartree): -456.371232
Heat capacity at 298.15 K (cal/mol K): 36.766
Atomization energy at 0 K (kcal/mol): -1758.774695092
Atomization energy at 298.15 K (kcal/mol): -1769.292373441
Atomization enthalpy at 298.15 K (kcal/mol): -1779.9612814591
Atomization free energy at 298.15 K (kcal/mol): -1630.594059171