Molecule SMILES: Cc1c(c(n[nH]1)N)C=O
Rotational constants A, B, C (GHz): 2.3619, 1.66728, 0.98418
Dipole moment mu (Debye): 4.0697
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1143.9694
Zero-point vibrational energy (Hartree): 0.125375
Internal energy at 0 K (Hartree): -434.118226
Internal energy at 298.15 K (Hartree): -434.109561
Enthalpy at 298.15 K (Hartree): -434.108617
Free energy at 298.15 K (Hartree): -434.151882
Heat capacity at 298.15 K (cal/mol K): 31.669
Atomization energy at 0 K (kcal/mol): -1610.3719541371
Atomization energy at 298.15 K (kcal/mol): -1619.154570101
Atomization enthalpy at 298.15 K (kcal/mol): -1628.044490104
Atomization free energy at 298.15 K (kcal/mol): -1501.368620765