Molecule SMILES: NC1=CC(N)=CC(=N)O1
Rotational constants A, B, C (GHz): 2.06809, 1.77875, 0.95763
Dipole moment mu (Debye): 5.5006
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.1766
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1168.7782
Zero-point vibrational energy (Hartree): 0.125769
Internal energy at 0 K (Hartree): -434.112283
Internal energy at 298.15 K (Hartree): -434.104041
Enthalpy at 298.15 K (Hartree): -434.103097
Free energy at 298.15 K (Hartree): -434.144599
Heat capacity at 298.15 K (cal/mol K): 32.648
Atomization energy at 0 K (kcal/mol): -1606.64266815
Atomization energy at 298.15 K (kcal/mol): -1615.690720421
Atomization enthalpy at 298.15 K (kcal/mol): -1624.580640424
Atomization free energy at 298.15 K (kcal/mol): -1496.798472718