Molecule SMILES: CC(=O)c1cc[nH]c1N
Rotational constants A, B, C (GHz): 2.72351, 1.51471, 0.98061
Dipole moment mu (Debye): 3.7927
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1163.2999
Zero-point vibrational energy (Hartree): 0.136858
Internal energy at 0 K (Hartree): -418.078451
Internal energy at 298.15 K (Hartree): -418.069833
Enthalpy at 298.15 K (Hartree): -418.068889
Free energy at 298.15 K (Hartree): -418.111555
Heat capacity at 298.15 K (cal/mol K): 32.656
Atomization energy at 0 K (kcal/mol): -1734.016955006
Atomization energy at 298.15 K (kcal/mol): -1743.718244146
Atomization enthalpy at 298.15 K (kcal/mol): -1753.201160154
Atomization free energy at 298.15 K (kcal/mol): -1618.289862699