Molecule SMILES: CNC(=NCC=O)C#N
Rotational constants A, B, C (GHz): 2.25482, 0.98117, 0.71069
Dipole moment mu (Debye): 5.1645
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1525.3536
Zero-point vibrational energy (Hartree): 0.121261
Internal energy at 0 K (Hartree): -434.080435
Internal energy at 298.15 K (Hartree): -434.070085
Enthalpy at 298.15 K (Hartree): -434.069141
Free energy at 298.15 K (Hartree): -434.117511
Heat capacity at 298.15 K (cal/mol K): 34.045
Atomization energy at 0 K (kcal/mol): -1586.657761518
Atomization energy at 298.15 K (kcal/mol): -1594.383024817
Atomization enthalpy at 298.15 K (kcal/mol): -1603.27294482
Atomization free energy at 298.15 K (kcal/mol): -1479.800508926