Molecule SMILES: CC1=NC(=NN1)C1CO1
Rotational constants A, B, C (GHz): 5.7168, 0.96042, 0.87413
Dipole moment mu (Debye): 3.9168
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1316.5769
Zero-point vibrational energy (Hartree): 0.125299
Internal energy at 0 K (Hartree): -434.075703
Internal energy at 298.15 K (Hartree): -434.067401
Enthalpy at 298.15 K (Hartree): -434.066457
Free energy at 298.15 K (Hartree): -434.110987
Heat capacity at 298.15 K (cal/mol K): 28.941
Atomization energy at 0 K (kcal/mol): -1583.68838893
Atomization energy at 298.15 K (kcal/mol): -1592.698790661
Atomization enthalpy at 298.15 K (kcal/mol): -1601.588710664
Atomization free energy at 298.15 K (kcal/mol): -1475.70664021