Molecule SMILES: Cc1cc(n[nH]1)NC=O
Rotational constants A, B, C (GHz): 3.83209, 1.06387, 0.83704
Dipole moment mu (Debye): 3.2423
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1320.0699
Zero-point vibrational energy (Hartree): 0.125872
Internal energy at 0 K (Hartree): -434.125107
Internal energy at 298.15 K (Hartree): -434.116587
Enthalpy at 298.15 K (Hartree): -434.115643
Free energy at 298.15 K (Hartree): -434.159166
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1614.6898435661
Atomization energy at 298.15 K (kcal/mol): -1623.563448335
Atomization enthalpy at 298.15 K (kcal/mol): -1632.453368338
Atomization free energy at 298.15 K (kcal/mol): -1505.9393963211