Molecule SMILES: Cc1c([nH]nn1)C=O
Rotational constants A, B, C (GHz): 3.51065, 1.90942, 1.2463
Dipole moment mu (Debye): 2.1057
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 899.0888
Zero-point vibrational energy (Hartree): 0.096091
Internal energy at 0 K (Hartree): -394.799984
Internal energy at 298.15 K (Hartree): -394.792707
Enthalpy at 298.15 K (Hartree): -394.791763
Free energy at 298.15 K (Hartree): -394.832875
Heat capacity at 298.15 K (cal/mol K): 24.877
Atomization energy at 0 K (kcal/mol): -1314.862905821
Atomization energy at 298.15 K (kcal/mol): -1321.850218536
Atomization enthalpy at 298.15 K (kcal/mol): -1328.961778033
Atomization free energy at 298.15 K (kcal/mol): -1227.877608241