Molecule SMILES: Cc1cc([nH]c1)C(=O)N
Rotational constants A, B, C (GHz): 4.24066, 1.01813, 0.83389
Dipole moment mu (Debye): 4.3015
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1352.4641
Zero-point vibrational energy (Hartree): 0.137415
Internal energy at 0 K (Hartree): -418.088046
Internal energy at 298.15 K (Hartree): -418.07936
Enthalpy at 298.15 K (Hartree): -418.078416
Free energy at 298.15 K (Hartree): -418.121625
Heat capacity at 298.15 K (cal/mol K): 32.325
Atomization energy at 0 K (kcal/mol): -1740.0379038611
Atomization energy at 298.15 K (kcal/mol): -1749.6965223891
Atomization enthalpy at 298.15 K (kcal/mol): -1759.179438397
Atomization free energy at 298.15 K (kcal/mol): -1624.6088783291