Molecule SMILES: c1cc([nH]c1)CC(=O)N
Rotational constants A, B, C (GHz): 4.31758, 1.01668, 0.86831
Dipole moment mu (Debye): 3.3892
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1305.6389
Zero-point vibrational energy (Hartree): 0.137871
Internal energy at 0 K (Hartree): -418.085431
Internal energy at 298.15 K (Hartree): -418.076973
Enthalpy at 298.15 K (Hartree): -418.076029
Free energy at 298.15 K (Hartree): -418.119387
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1738.3969678261
Atomization energy at 298.15 K (kcal/mol): -1748.198658406
Atomization enthalpy at 298.15 K (kcal/mol): -1757.681574414
Atomization free energy at 298.15 K (kcal/mol): -1623.204513187