Molecule SMILES: Cc1c[nH]c(n1)NC=O
Rotational constants A, B, C (GHz): 5.51334, 0.98373, 0.83912
Dipole moment mu (Debye): 0.6822
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1325.214
Zero-point vibrational energy (Hartree): 0.126071
Internal energy at 0 K (Hartree): -434.148287
Internal energy at 298.15 K (Hartree): -434.140072
Enthalpy at 298.15 K (Hartree): -434.139128
Free energy at 298.15 K (Hartree): -434.181352
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1629.235502186
Atomization energy at 298.15 K (kcal/mol): -1638.3004972
Atomization enthalpy at 298.15 K (kcal/mol): -1647.190417203
Atomization free energy at 298.15 K (kcal/mol): -1519.861310995