Molecule SMILES: C(C(=O)N)N=C(C=O)N
Rotational constants A, B, C (GHz): 3.91757, 0.87813, 0.79848
Dipole moment mu (Debye): 3.6267
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1403.5859
Zero-point vibrational energy (Hartree): 0.123945
Internal energy at 0 K (Hartree): -471.254303
Internal energy at 298.15 K (Hartree): -471.245035
Enthalpy at 298.15 K (Hartree): -471.244091
Free energy at 298.15 K (Hartree): -471.289063
Heat capacity at 298.15 K (cal/mol K): 33.28
Atomization energy at 0 K (kcal/mol): -1559.085643567
Atomization energy at 298.15 K (kcal/mol): -1567.489244095
Atomization enthalpy at 298.15 K (kcal/mol): -1576.3791640981
Atomization free energy at 298.15 K (kcal/mol): -1450.519056459