Molecule SMILES: CC1C(O)C2=CC=NN12
Rotational constants A, B, C (GHz): 3.09386, 1.51593, 1.10857
Dipole moment mu (Debye): 1.3846
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1081.5294
Zero-point vibrational energy (Hartree): 0.137637
Internal energy at 0 K (Hartree): -417.992213
Internal energy at 298.15 K (Hartree): -417.984327
Enthalpy at 298.15 K (Hartree): -417.983382
Free energy at 298.15 K (Hartree): -418.024762
Heat capacity at 298.15 K (cal/mol K): 29.701
Atomization energy at 0 K (kcal/mol): -1679.9018338641
Atomization energy at 298.15 K (kcal/mol): -1690.062459592
Atomization enthalpy at 298.15 K (kcal/mol): -1699.544748091
Atomization free energy at 298.15 K (kcal/mol): -1563.826474062