Molecule SMILES: COC1=NNC(=N)N1C
Rotational constants A, B, C (GHz): 3.33878, 1.33052, 0.96405
Dipole moment mu (Debye): 2.3444
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1193.4536
Zero-point vibrational energy (Hartree): 0.13655
Internal energy at 0 K (Hartree): -451.332204
Internal energy at 298.15 K (Hartree): -451.322898
Enthalpy at 298.15 K (Hartree): -451.321954
Free energy at 298.15 K (Hartree): -451.367275
Heat capacity at 298.15 K (cal/mol K): 32.486
Atomization energy at 0 K (kcal/mol): -1595.698283681
Atomization energy at 298.15 K (kcal/mol): -1604.966591611
Atomization enthalpy at 298.15 K (kcal/mol): -1614.449507619
Atomization free energy at 298.15 K (kcal/mol): -1480.589287739