Molecule SMILES: Cc1c(=O)[nH]cc(n1)N
Rotational constants A, B, C (GHz): 3.0178, 1.43564, 0.97974
Dipole moment mu (Debye): 3.9619
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1439
Electronic spatial extent r2 (Bohr^2): 1153.755
Zero-point vibrational energy (Hartree): 0.125587
Internal energy at 0 K (Hartree): -434.134614
Internal energy at 298.15 K (Hartree): -434.126292
Enthalpy at 298.15 K (Hartree): -434.125348
Free energy at 298.15 K (Hartree): -434.167326
Heat capacity at 298.15 K (cal/mol K): 31.469
Atomization energy at 0 K (kcal/mol): -1620.655571629
Atomization energy at 298.15 K (kcal/mol): -1629.65342318
Atomization enthalpy at 298.15 K (kcal/mol): -1638.543343183
Atomization free energy at 298.15 K (kcal/mol): -1511.059869761