Molecule SMILES: OC1C=CC2=NNC=C12
Rotational constants A, B, C (GHz): 3.33444, 1.59127, 1.13018
Dipole moment mu (Debye): 1.5217
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1012.6508
Zero-point vibrational energy (Hartree): 0.115982
Internal energy at 0 K (Hartree): -416.82125
Internal energy at 298.15 K (Hartree): -416.814357
Enthalpy at 298.15 K (Hartree): -416.813413
Free energy at 298.15 K (Hartree): -416.852437
Heat capacity at 298.15 K (cal/mol K): 27.223
Atomization energy at 0 K (kcal/mol): -1572.9636326111
Atomization energy at 298.15 K (kcal/mol): -1581.970269288
Atomization enthalpy at 298.15 K (kcal/mol): -1590.2671932861
Atomization free energy at 298.15 K (kcal/mol): -1469.4045673231