Molecule SMILES: CCc1c([nH]c(=O)[nH]1)C
Rotational constants A, B, C (GHz): 2.33725, 1.3169, 0.89392
Dipole moment mu (Debye): 4.2353
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1323.8798
Zero-point vibrational energy (Hartree): 0.159457
Internal energy at 0 K (Hartree): -419.286755
Internal energy at 298.15 K (Hartree): -419.277156
Enthalpy at 298.15 K (Hartree): -419.276212
Free energy at 298.15 K (Hartree): -419.321342
Heat capacity at 298.15 K (cal/mol K): 34.933
Atomization energy at 0 K (kcal/mol): -1864.3869698281
Atomization energy at 298.15 K (kcal/mol): -1875.2497781271
Atomization enthalpy at 298.15 K (kcal/mol): -1885.918686145
Atomization free energy at 298.15 K (kcal/mol): -1736.2195115961