Molecule SMILES: CC(=O)Nc1cc[nH]c1
Rotational constants A, B, C (GHz): 4.92014, 0.96867, 0.8134
Dipole moment mu (Debye): 2.5191
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1372.3928
Zero-point vibrational energy (Hartree): 0.137068
Internal energy at 0 K (Hartree): -418.079728
Internal energy at 298.15 K (Hartree): -418.071005
Enthalpy at 298.15 K (Hartree): -418.070061
Free energy at 298.15 K (Hartree): -418.114371
Heat capacity at 298.15 K (cal/mol K): 31.88
Atomization energy at 0 K (kcal/mol): -1734.818283999
Atomization energy at 298.15 K (kcal/mol): -1744.453684694
Atomization enthalpy at 298.15 K (kcal/mol): -1753.936600702
Atomization free energy at 298.15 K (kcal/mol): -1620.0569280431