Molecule SMILES: c1cc([nH]c(=O)c1)N
Rotational constants A, B, C (GHz): 3.69947, 1.96797, 1.28636
Dipole moment mu (Debye): 5.4369
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 883.6522
Zero-point vibrational energy (Hartree): 0.110093
Internal energy at 0 K (Hartree): -378.797737
Internal energy at 298.15 K (Hartree): -378.791025
Enthalpy at 298.15 K (Hartree): -378.790081
Free energy at 298.15 K (Hartree): -378.828331
Heat capacity at 298.15 K (cal/mol K): 26.328
Atomization energy at 0 K (kcal/mol): -1462.057064442
Atomization energy at 298.15 K (kcal/mol): -1470.288099995
Atomization enthalpy at 298.15 K (kcal/mol): -1477.992655497
Atomization free energy at 298.15 K (kcal/mol): -1367.253004722