Molecule SMILES: NC1=C(N)C=CC(=N)O1
Rotational constants A, B, C (GHz): 3.0836, 1.43652, 0.98569
Dipole moment mu (Debye): 4.4205
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1143.4764
Zero-point vibrational energy (Hartree): 0.126037
Internal energy at 0 K (Hartree): -434.100255
Internal energy at 298.15 K (Hartree): -434.092099
Enthalpy at 298.15 K (Hartree): -434.091155
Free energy at 298.15 K (Hartree): -434.132611
Heat capacity at 298.15 K (cal/mol K): 31.807
Atomization energy at 0 K (kcal/mol): -1599.094989898
Atomization energy at 298.15 K (kcal/mol): -1608.1970079431
Atomization enthalpy at 298.15 K (kcal/mol): -1617.086927946
Atomization free energy at 298.15 K (kcal/mol): -1489.275894826