Molecule SMILES: CN1C=NC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.34505, 1.4653, 1.02548
Dipole moment mu (Debye): 3.9127
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1094.7784
Zero-point vibrational energy (Hartree): 0.115515
Internal energy at 0 K (Hartree): -450.206079
Internal energy at 298.15 K (Hartree): -450.198195
Enthalpy at 298.15 K (Hartree): -450.197251
Free energy at 298.15 K (Hartree): -450.239073
Heat capacity at 298.15 K (cal/mol K): 28.508
Atomization energy at 0 K (kcal/mol): -1516.89633097
Atomization energy at 298.15 K (kcal/mol): -1525.27985121
Atomization enthalpy at 298.15 K (kcal/mol): -1533.576775208
Atomization free energy at 298.15 K (kcal/mol): -1413.854960607