Molecule SMILES: c1cn[nH]c1NC(=O)N
Rotational constants A, B, C (GHz): 5.15377, 0.98363, 0.82693
Dipole moment mu (Debye): 5.3129
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1299.5526
Zero-point vibrational energy (Hartree): 0.115141
Internal energy at 0 K (Hartree): -450.179968
Internal energy at 298.15 K (Hartree): -450.171743
Enthalpy at 298.15 K (Hartree): -450.170799
Free energy at 298.15 K (Hartree): -450.213514
Heat capacity at 298.15 K (cal/mol K): 30.237
Atomization energy at 0 K (kcal/mol): -1500.511443471
Atomization energy at 298.15 K (kcal/mol): -1508.680983142
Atomization enthalpy at 298.15 K (kcal/mol): -1516.97790714
Atomization free energy at 298.15 K (kcal/mol): -1397.816458076