Molecule SMILES: c1cc(cnc1)NC=O
Rotational constants A, B, C (GHz): 4.38353, 1.12859, 0.89751
Dipole moment mu (Debye): 1.7923
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1209.6049
Zero-point vibrational energy (Hartree): 0.115806
Internal energy at 0 K (Hartree): -416.892226
Internal energy at 298.15 K (Hartree): -416.88501
Enthalpy at 298.15 K (Hartree): -416.884066
Free energy at 298.15 K (Hartree): -416.924441
Heat capacity at 298.15 K (cal/mol K): 27.01
Atomization energy at 0 K (kcal/mol): -1617.501711395
Atomization energy at 298.15 K (kcal/mol): -1626.3056626651
Atomization enthalpy at 298.15 K (kcal/mol): -1634.602586663
Atomization free energy at 298.15 K (kcal/mol): -1514.587725359