Molecule SMILES: NC1=C(N)C(=O)NC1=N
Rotational constants A, B, C (GHz): 2.49532, 1.6846, 1.00868
Dipole moment mu (Debye): 1.3647
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1439
Electronic spatial extent r2 (Bohr^2): 1096.9732
Zero-point vibrational energy (Hartree): 0.114619
Internal energy at 0 K (Hartree): -450.192293
Internal energy at 298.15 K (Hartree): -450.183686
Enthalpy at 298.15 K (Hartree): -450.182742
Free energy at 298.15 K (Hartree): -450.225413
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1508.245491896
Atomization energy at 298.15 K (kcal/mol): -1516.175323129
Atomization enthalpy at 298.15 K (kcal/mol): -1524.472247127
Atomization free energy at 298.15 K (kcal/mol): -1405.283187667