Molecule SMILES: c1cc(n(c1)CC=O)N
Rotational constants A, B, C (GHz): 3.5161, 1.17233, 0.93051
Dipole moment mu (Debye): 1.7926
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1220.7139
Zero-point vibrational energy (Hartree): 0.136209
Internal energy at 0 K (Hartree): -418.039141
Internal energy at 298.15 K (Hartree): -418.030474
Enthalpy at 298.15 K (Hartree): -418.02953
Free energy at 298.15 K (Hartree): -418.072995
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1709.349576216
Atomization energy at 298.15 K (kcal/mol): -1719.0201174151
Atomization enthalpy at 298.15 K (kcal/mol): -1728.503033423
Atomization free energy at 298.15 K (kcal/mol): -1594.093115659