Molecule SMILES: CNC(CO)(CO)C#N
Rotational constants A, B, C (GHz): 1.76952, 1.54351, 1.09519
Dipole moment mu (Debye): 3.6013
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1196.7962
Zero-point vibrational energy (Hartree): 0.15793
Internal energy at 0 K (Hartree): -456.327898
Internal energy at 298.15 K (Hartree): -456.317516
Enthalpy at 298.15 K (Hartree): -456.316572
Free energy at 298.15 K (Hartree): -456.363278
Heat capacity at 298.15 K (cal/mol K): 37.128
Atomization energy at 0 K (kcal/mol): -1753.5287198521
Atomization energy at 298.15 K (kcal/mol): -1763.899561095
Atomization enthalpy at 298.15 K (kcal/mol): -1774.568469113
Atomization free energy at 298.15 K (kcal/mol): -1625.602852585