Molecule SMILES: Cc1cc(c(=O)[nH]c1)C
Rotational constants A, B, C (GHz): 2.99496, 1.34461, 0.93869
Dipole moment mu (Debye): 3.8176
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1241.7316
Zero-point vibrational energy (Hartree): 0.14867
Internal energy at 0 K (Hartree): -402.038918
Internal energy at 298.15 K (Hartree): -402.030301
Enthalpy at 298.15 K (Hartree): -402.029357
Free energy at 298.15 K (Hartree): -402.072054
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1857.813813053
Atomization energy at 298.15 K (kcal/mol): -1868.4049099551
Atomization enthalpy at 298.15 K (kcal/mol): -1878.480821968
Atomization free energy at 298.15 K (kcal/mol): -1735.729427067