Molecule SMILES: c1cc(c(=O)cnc1)N
Rotational constants A, B, C (GHz): 2.76783, 1.68386, 1.04694
Dipole moment mu (Debye): 4.5552
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.1437
Electronic spatial extent r2 (Bohr^2): 1066.8812
Zero-point vibrational energy (Hartree): 0.114761
Internal energy at 0 K (Hartree): -416.853977
Internal energy at 298.15 K (Hartree): -416.846483
Enthalpy at 298.15 K (Hartree): -416.845538
Free energy at 298.15 K (Hartree): -416.88595
Heat capacity at 298.15 K (cal/mol K): 28.722
Atomization energy at 0 K (kcal/mol): -1593.500119654
Atomization energy at 298.15 K (kcal/mol): -1602.129623422
Atomization enthalpy at 298.15 K (kcal/mol): -1610.425919911
Atomization free energy at 298.15 K (kcal/mol): -1490.43427644