Molecule SMILES: C(C=O)N=C(C#N)N
Rotational constants A, B, C (GHz): 6.25432, 0.89055, 0.78373
Dipole moment mu (Debye): 4.3082
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1318.0889
Zero-point vibrational energy (Hartree): 0.092923
Internal energy at 0 K (Hartree): -394.793521
Internal energy at 298.15 K (Hartree): -394.784758
Enthalpy at 298.15 K (Hartree): -394.783813
Free energy at 298.15 K (Hartree): -394.828434
Heat capacity at 298.15 K (cal/mol K): 29.258
Atomization energy at 0 K (kcal/mol): -1310.807315154
Atomization energy at 298.15 K (kcal/mol): -1316.862149495
Atomization enthalpy at 298.15 K (kcal/mol): -1323.973081483
Atomization free energy at 298.15 K (kcal/mol): -1225.090840772