Molecule SMILES: CN(C=N)C(=O)N
Rotational constants A, B, C (GHz): 4.88129, 2.10602, 1.48729
Dipole moment mu (Debye): 2.8892
Isotropic polarizability alpha (Bohr^3): 57.44
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 782.3894
Zero-point vibrational energy (Hartree): 0.114323
Internal energy at 0 K (Hartree): -357.939331
Internal energy at 298.15 K (Hartree): -357.931785
Enthalpy at 298.15 K (Hartree): -357.930841
Free energy at 298.15 K (Hartree): -357.970874
Heat capacity at 298.15 K (cal/mol K): 26.843
Atomization energy at 0 K (kcal/mol): -1305.809833478
Atomization energy at 298.15 K (kcal/mol): -1313.516271507
Atomization enthalpy at 298.15 K (kcal/mol): -1321.221454518
Atomization free energy at 298.15 K (kcal/mol): -1213.734810399