Molecule SMILES: OC1=NC=CC(=N)C=N1
Rotational constants A, B, C (GHz): 3.35717, 1.40742, 1.05031
Dipole moment mu (Debye): 0.9215
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0816
HOMO-LUMO gap (Hartree): 0.1524
Electronic spatial extent r2 (Bohr^2): 1074.7145
Zero-point vibrational energy (Hartree): 0.103184
Internal energy at 0 K (Hartree): -432.886765
Internal energy at 298.15 K (Hartree): -432.879633
Enthalpy at 298.15 K (Hartree): -432.878689
Free energy at 298.15 K (Hartree): -432.918676
Heat capacity at 298.15 K (cal/mol K): 27.126
Atomization energy at 0 K (kcal/mol): -1465.4707134021
Atomization energy at 298.15 K (kcal/mol): -1473.438195175
Atomization enthalpy at 298.15 K (kcal/mol): -1481.142123168
Atomization free energy at 298.15 K (kcal/mol): -1368.7433385971