Molecule SMILES: Cc1cc([nH]c1C=O)N
Rotational constants A, B, C (GHz): 2.23778, 1.4613, 0.88982
Dipole moment mu (Debye): 4.3951
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1263.7407
Zero-point vibrational energy (Hartree): 0.136572
Internal energy at 0 K (Hartree): -418.07236
Internal energy at 298.15 K (Hartree): -418.063369
Enthalpy at 298.15 K (Hartree): -418.062424
Free energy at 298.15 K (Hartree): -418.10623
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -1730.194797687
Atomization energy at 298.15 K (kcal/mol): -1739.6620259701
Atomization enthalpy at 298.15 K (kcal/mol): -1749.144314469
Atomization free energy at 298.15 K (kcal/mol): -1614.948377274