Molecule SMILES: CC1=NC(O)=CC(=N)N1
Rotational constants A, B, C (GHz): 1.97344, 1.87249, 0.96661
Dipole moment mu (Debye): 2.9904
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1166.3418
Zero-point vibrational energy (Hartree): 0.126414
Internal energy at 0 K (Hartree): -434.137506
Internal energy at 298.15 K (Hartree): -434.129468
Enthalpy at 298.15 K (Hartree): -434.128523
Free energy at 298.15 K (Hartree): -434.170326
Heat capacity at 298.15 K (cal/mol K): 30.443
Atomization energy at 0 K (kcal/mol): -1622.470327657
Atomization energy at 298.15 K (kcal/mol): -1631.646391764
Atomization enthalpy at 298.15 K (kcal/mol): -1640.535684258
Atomization free energy at 298.15 K (kcal/mol): -1512.942396761