Molecule SMILES: CC1=NC(=O)NC(=N)N1
Rotational constants A, B, C (GHz): 2.00847, 1.94182, 0.99341
Dipole moment mu (Debye): 3.8628
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1125.3753
Zero-point vibrational energy (Hartree): 0.114729
Internal energy at 0 K (Hartree): -450.213681
Internal energy at 298.15 K (Hartree): -450.205678
Enthalpy at 298.15 K (Hartree): -450.204734
Free energy at 298.15 K (Hartree): -450.246733
Heat capacity at 298.15 K (cal/mol K): 29.435
Atomization energy at 0 K (kcal/mol): -1521.666654388
Atomization energy at 298.15 K (kcal/mol): -1529.975501057
Atomization enthalpy at 298.15 K (kcal/mol): -1538.272425055
Atomization free energy at 298.15 K (kcal/mol): -1418.661679547