Molecule SMILES: CNC(CN)(CO)C#N
Rotational constants A, B, C (GHz): 1.74803, 1.5261, 1.07646
Dipole moment mu (Debye): 2.5531
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1229.9719
Zero-point vibrational energy (Hartree): 0.170318
Internal energy at 0 K (Hartree): -436.448885
Internal energy at 298.15 K (Hartree): -436.438076
Enthalpy at 298.15 K (Hartree): -436.437132
Free energy at 298.15 K (Hartree): -436.485007
Heat capacity at 298.15 K (cal/mol K): 38.453
Atomization energy at 0 K (kcal/mol): -1817.17821274
Atomization energy at 298.15 K (kcal/mol): -1828.1696603841
Atomization enthalpy at 298.15 K (kcal/mol): -1839.431564407
Atomization free energy at 298.15 K (kcal/mol): -1682.980393018