Molecule SMILES: Cc1cc(=O)cc([nH]1)C
Rotational constants A, B, C (GHz): 1.85751, 1.79837, 0.92427
Dipole moment mu (Debye): 6.9581
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1254.2512
Zero-point vibrational energy (Hartree): 0.148186
Internal energy at 0 K (Hartree): -402.027418
Internal energy at 298.15 K (Hartree): -402.018616
Enthalpy at 298.15 K (Hartree): -402.017672
Free energy at 298.15 K (Hartree): -402.060819
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1850.5974595531
Atomization energy at 298.15 K (kcal/mol): -1861.07246729
Atomization enthalpy at 298.15 K (kcal/mol): -1871.148379303
Atomization free energy at 298.15 K (kcal/mol): -1728.679363452