Molecule SMILES: CNC(=NCC#N)C=O
Rotational constants A, B, C (GHz): 2.31781, 1.12293, 0.85134
Dipole moment mu (Debye): 3.9795
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.1579
Electronic spatial extent r2 (Bohr^2): 1351.8991
Zero-point vibrational energy (Hartree): 0.122349
Internal energy at 0 K (Hartree): -434.079831
Internal energy at 298.15 K (Hartree): -434.06982
Enthalpy at 298.15 K (Hartree): -434.068876
Free energy at 298.15 K (Hartree): -434.116169
Heat capacity at 298.15 K (cal/mol K): 33.457
Atomization energy at 0 K (kcal/mol): -1586.278746082
Atomization energy at 298.15 K (kcal/mol): -1594.216734932
Atomization enthalpy at 298.15 K (kcal/mol): -1603.106654935
Atomization free energy at 298.15 K (kcal/mol): -1478.958391848