Molecule SMILES: Cc1c([nH]c(=O)n1C)N
Rotational constants A, B, C (GHz): 2.37421, 1.62469, 0.97999
Dipole moment mu (Debye): 4.7397
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.1721
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1184.5236
Zero-point vibrational energy (Hartree): 0.147881
Internal energy at 0 K (Hartree): -435.3287
Internal energy at 298.15 K (Hartree): -435.319002
Enthalpy at 298.15 K (Hartree): -435.318057
Free energy at 298.15 K (Hartree): -435.362907
Heat capacity at 298.15 K (cal/mol K): 34.889
Atomization energy at 0 K (kcal/mol): -1742.103663489
Atomization energy at 298.15 K (kcal/mol): -1752.015168144
Atomization enthalpy at 298.15 K (kcal/mol): -1762.090452648
Atomization free energy at 298.15 K (kcal/mol): -1620.075125804