Molecule SMILES: COC1=NNC(=N)N1
Rotational constants A, B, C (GHz): 6.93086, 1.35847, 1.14584
Dipole moment mu (Debye): 2.5649
Isotropic polarizability alpha (Bohr^3): 61.22
HOMO energy (Hartree): -0.1944
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 991.4388
Zero-point vibrational energy (Hartree): 0.108664
Internal energy at 0 K (Hartree): -412.043696
Internal energy at 298.15 K (Hartree): -412.036142
Enthalpy at 298.15 K (Hartree): -412.035197
Free energy at 298.15 K (Hartree): -412.07553
Heat capacity at 298.15 K (cal/mol K): 27.346
Atomization energy at 0 K (kcal/mol): -1318.847587971
Atomization energy at 298.15 K (kcal/mol): -1326.549005928
Atomization enthalpy at 298.15 K (kcal/mol): -1334.252933921
Atomization free energy at 298.15 K (kcal/mol): -1224.205425573