Molecule SMILES: CN=CNC(=N)C(=O)N
Rotational constants A, B, C (GHz): 4.45503, 0.73731, 0.64322
Dipole moment mu (Debye): 3.315
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1696.0665
Zero-point vibrational energy (Hartree): 0.135976
Internal energy at 0 K (Hartree): -451.365411
Internal energy at 298.15 K (Hartree): -451.355748
Enthalpy at 298.15 K (Hartree): -451.354804
Free energy at 298.15 K (Hartree): -451.400534
Heat capacity at 298.15 K (cal/mol K): 34.341
Atomization energy at 0 K (kcal/mol): -1616.535975044
Atomization energy at 298.15 K (kcal/mol): -1625.580262261
Atomization enthalpy at 298.15 K (kcal/mol): -1635.063178269
Atomization free energy at 298.15 K (kcal/mol): -1501.45960957