Molecule SMILES: Cc1cc[nH]c1C(=O)N
Rotational constants A, B, C (GHz): 2.59706, 1.53539, 0.98605
Dipole moment mu (Debye): 4.076
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1163.1377
Zero-point vibrational energy (Hartree): 0.137595
Internal energy at 0 K (Hartree): -418.088916
Internal energy at 298.15 K (Hartree): -418.080297
Enthalpy at 298.15 K (Hartree): -418.079353
Free energy at 298.15 K (Hartree): -418.122424
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -1740.583836691
Atomization energy at 298.15 K (kcal/mol): -1750.284498322
Atomization enthalpy at 298.15 K (kcal/mol): -1759.76741433
Atomization free energy at 298.15 K (kcal/mol): -1625.1102580201