Molecule SMILES: c1cc([nH]c1CC=O)N
Rotational constants A, B, C (GHz): 3.36572, 1.03133, 0.83633
Dipole moment mu (Debye): 1.9029
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.163
Electronic spatial extent r2 (Bohr^2): 1346.802
Zero-point vibrational energy (Hartree): 0.136299
Internal energy at 0 K (Hartree): -418.049846
Internal energy at 298.15 K (Hartree): -418.040866
Enthalpy at 298.15 K (Hartree): -418.039922
Free energy at 298.15 K (Hartree): -418.084811
Heat capacity at 298.15 K (cal/mol K): 32.334
Atomization energy at 0 K (kcal/mol): -1716.0670600611
Atomization energy at 298.15 K (kcal/mol): -1725.5411909431
Atomization enthalpy at 298.15 K (kcal/mol): -1735.024106951
Atomization free energy at 298.15 K (kcal/mol): -1601.5077620031