Molecule SMILES: CN=C(C(=O)C(=O)N)N
Rotational constants A, B, C (GHz): 2.76873, 1.21784, 0.85064
Dipole moment mu (Debye): 5.7682
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.083
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1296.3528
Zero-point vibrational energy (Hartree): 0.122502
Internal energy at 0 K (Hartree): -471.251739
Internal energy at 298.15 K (Hartree): -471.241888
Enthalpy at 298.15 K (Hartree): -471.240944
Free energy at 298.15 K (Hartree): -471.287476
Heat capacity at 298.15 K (cal/mol K): 34.701
Atomization energy at 0 K (kcal/mol): -1557.476710491
Atomization energy at 298.15 K (kcal/mol): -1565.514473272
Atomization enthalpy at 298.15 K (kcal/mol): -1574.404393275
Atomization free energy at 298.15 K (kcal/mol): -1449.523199676