Molecule SMILES: NC1=C(N=NN1)C1CO1
Rotational constants A, B, C (GHz): 3.23867, 1.41854, 1.05293
Dipole moment mu (Debye): 4.1906
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1080.8574
Zero-point vibrational energy (Hartree): 0.114477
Internal energy at 0 K (Hartree): -450.095555
Internal energy at 298.15 K (Hartree): -450.087884
Enthalpy at 298.15 K (Hartree): -450.08694
Free energy at 298.15 K (Hartree): -450.128076
Heat capacity at 298.15 K (cal/mol K): 28.661
Atomization energy at 0 K (kcal/mol): -1447.541526254
Atomization energy at 298.15 K (kcal/mol): -1456.058705911
Atomization enthalpy at 298.15 K (kcal/mol): -1464.355629909
Atomization free energy at 298.15 K (kcal/mol): -1344.203344134