Molecule SMILES: CC(=O)Nc1c[nH]nc1
Rotational constants A, B, C (GHz): 5.04454, 0.96637, 0.81512
Dipole moment mu (Debye): 5.4979
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1349.2629
Zero-point vibrational energy (Hartree): 0.125709
Internal energy at 0 K (Hartree): -434.118199
Internal energy at 298.15 K (Hartree): -434.109624
Enthalpy at 298.15 K (Hartree): -434.10868
Free energy at 298.15 K (Hartree): -434.153479
Heat capacity at 298.15 K (cal/mol K): 30.455
Atomization energy at 0 K (kcal/mol): -1610.355011394
Atomization energy at 298.15 K (kcal/mol): -1619.1941031681
Atomization enthalpy at 298.15 K (kcal/mol): -1628.084023171
Atomization free energy at 298.15 K (kcal/mol): -1502.370752638