Molecule SMILES: NC1=CC(=N)NC(=O)N1
Rotational constants A, B, C (GHz): 2.0237, 1.8674, 0.97276
Dipole moment mu (Debye): 3.8817
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1130.9442
Zero-point vibrational energy (Hartree): 0.115899
Internal energy at 0 K (Hartree): -450.206544
Internal energy at 298.15 K (Hartree): -450.198747
Enthalpy at 298.15 K (Hartree): -450.197803
Free energy at 298.15 K (Hartree): -450.238713
Heat capacity at 298.15 K (cal/mol K): 30.291
Atomization energy at 0 K (kcal/mol): -1517.188122655
Atomization energy at 298.15 K (kcal/mol): -1525.6262361781
Atomization enthalpy at 298.15 K (kcal/mol): -1533.923160176
Atomization free energy at 298.15 K (kcal/mol): -1413.6290573671