Molecule SMILES: CC(=O)c1ccc([nH]1)N
Rotational constants A, B, C (GHz): 3.99193, 1.07401, 0.85174
Dipole moment mu (Debye): 3.5235
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1318.7477
Zero-point vibrational energy (Hartree): 0.136497
Internal energy at 0 K (Hartree): -418.077447
Internal energy at 298.15 K (Hartree): -418.068405
Enthalpy at 298.15 K (Hartree): -418.067461
Free energy at 298.15 K (Hartree): -418.112892
Heat capacity at 298.15 K (cal/mol K): 32.827
Atomization energy at 0 K (kcal/mol): -1733.3869359701
Atomization energy at 298.15 K (kcal/mol): -1742.822161294
Atomization enthalpy at 298.15 K (kcal/mol): -1752.305077302
Atomization free energy at 298.15 K (kcal/mol): -1619.1288422321