Molecule SMILES: Cc1cc([nH]c(=O)c1)C
Rotational constants A, B, C (GHz): 1.92928, 1.73848, 0.92495
Dipole moment mu (Debye): 4.5817
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1255.9571
Zero-point vibrational energy (Hartree): 0.148436
Internal energy at 0 K (Hartree): -402.042138
Internal energy at 298.15 K (Hartree): -402.033504
Enthalpy at 298.15 K (Hartree): -402.032559
Free energy at 298.15 K (Hartree): -402.075361
Heat capacity at 298.15 K (cal/mol K): 32.407
Atomization energy at 0 K (kcal/mol): -1859.8343920331
Atomization energy at 298.15 K (kcal/mol): -1870.4148212821
Atomization enthalpy at 298.15 K (kcal/mol): -1880.490105786
Atomization free energy at 298.15 K (kcal/mol): -1737.8045993301