Molecule SMILES: CCc1c[nH]c(=O)[nH]1
Rotational constants A, B, C (GHz): 4.87287, 1.33962, 1.12015
Dipole moment mu (Debye): 4.0242
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1057.3558
Zero-point vibrational energy (Hartree): 0.131788
Internal energy at 0 K (Hartree): -379.990711
Internal energy at 298.15 K (Hartree): -379.982797
Enthalpy at 298.15 K (Hartree): -379.981853
Free energy at 298.15 K (Hartree): -380.023157
Heat capacity at 298.15 K (cal/mol K): 29.055
Atomization energy at 0 K (kcal/mol): -1582.807366294
Atomization energy at 298.15 K (kcal/mol): -1592.0612415171
Atomization enthalpy at 298.15 K (kcal/mol): -1600.951789029
Atomization free energy at 298.15 K (kcal/mol): -1475.7944914701