Molecule SMILES: NC1=NC(=NN1)C1CO1
Rotational constants A, B, C (GHz): 5.7542, 0.97328, 0.88121
Dipole moment mu (Debye): 4.1327
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1272.0268
Zero-point vibrational energy (Hartree): 0.114734
Internal energy at 0 K (Hartree): -450.125454
Internal energy at 298.15 K (Hartree): -450.117562
Enthalpy at 298.15 K (Hartree): -450.116618
Free energy at 298.15 K (Hartree): -450.158846
Heat capacity at 298.15 K (cal/mol K): 28.826
Atomization energy at 0 K (kcal/mol): -1466.303417845
Atomization energy at 298.15 K (kcal/mol): -1474.681918013
Atomization enthalpy at 298.15 K (kcal/mol): -1482.978842011
Atomization free energy at 298.15 K (kcal/mol): -1363.511796064