Molecule SMILES: Cc1c(=O)[nH]ccn1
Rotational constants A, B, C (GHz): 3.30999, 2.3834, 1.39746
Dipole moment mu (Debye): 3.2488
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 836.2197
Zero-point vibrational energy (Hartree): 0.109099
Internal energy at 0 K (Hartree): -378.78996
Internal energy at 298.15 K (Hartree): -378.783172
Enthalpy at 298.15 K (Hartree): -378.782227
Free energy at 298.15 K (Hartree): -378.820896
Heat capacity at 298.15 K (cal/mol K): 25.46
Atomization energy at 0 K (kcal/mol): -1457.176926949
Atomization energy at 298.15 K (kcal/mol): -1465.360271818
Atomization enthalpy at 298.15 K (kcal/mol): -1473.064199811
Atomization free energy at 298.15 K (kcal/mol): -1362.587475307