Molecule SMILES: NC1=NNC(=N1)C1CO1
Rotational constants A, B, C (GHz): 5.74459, 0.99284, 0.89596
Dipole moment mu (Debye): 2.2819
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1251.5774
Zero-point vibrational energy (Hartree): 0.115067
Internal energy at 0 K (Hartree): -450.129425
Internal energy at 298.15 K (Hartree): -450.121726
Enthalpy at 298.15 K (Hartree): -450.120781
Free energy at 298.15 K (Hartree): -450.161947
Heat capacity at 298.15 K (cal/mol K): 28.616
Atomization energy at 0 K (kcal/mol): -1468.795256084
Atomization energy at 298.15 K (kcal/mol): -1477.294865489
Atomization enthalpy at 298.15 K (kcal/mol): -1485.591161978
Atomization free energy at 298.15 K (kcal/mol): -1365.457701473