Molecule SMILES: CCN1N=NOC1=N
Rotational constants A, B, C (GHz): 3.49151, 1.95969, 1.38247
Dipole moment mu (Debye): 2.2241
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 874.8092
Zero-point vibrational energy (Hartree): 0.106936
Internal energy at 0 K (Hartree): -411.999964
Internal energy at 298.15 K (Hartree): -411.992509
Enthalpy at 298.15 K (Hartree): -411.991565
Free energy at 298.15 K (Hartree): -412.032836
Heat capacity at 298.15 K (cal/mol K): 26.251
Atomization energy at 0 K (kcal/mol): -1291.405364383
Atomization energy at 298.15 K (kcal/mol): -1299.168905731
Atomization enthalpy at 298.15 K (kcal/mol): -1306.873461233
Atomization free energy at 298.15 K (kcal/mol): -1197.414556327