Molecule SMILES: CC1=NC(=N)NC=N1
Rotational constants A, B, C (GHz): 3.98017, 1.9887, 1.337
Dipole moment mu (Debye): 2.3981
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 873.3873
Zero-point vibrational energy (Hartree): 0.109894
Internal energy at 0 K (Hartree): -374.957655
Internal energy at 298.15 K (Hartree): -374.950795
Enthalpy at 298.15 K (Hartree): -374.949851
Free energy at 298.15 K (Hartree): -374.988858
Heat capacity at 298.15 K (cal/mol K): 25.285
Atomization energy at 0 K (kcal/mol): -1401.531938865
Atomization energy at 298.15 K (kcal/mol): -1409.669475577
Atomization enthalpy at 298.15 K (kcal/mol): -1417.374031079
Atomization free energy at 298.15 K (kcal/mol): -1306.74984196