Molecule SMILES: CCc1ccc(=O)[nH]c1
Rotational constants A, B, C (GHz): 4.48684, 0.97063, 0.8502
Dipole moment mu (Debye): 4.3189
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1369.6582
Zero-point vibrational energy (Hartree): 0.149687
Internal energy at 0 K (Hartree): -402.030212
Internal energy at 298.15 K (Hartree): -402.021988
Enthalpy at 298.15 K (Hartree): -402.021044
Free energy at 298.15 K (Hartree): -402.063441
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1852.350719699
Atomization energy at 298.15 K (kcal/mol): -1863.1884276381
Atomization enthalpy at 298.15 K (kcal/mol): -1873.264339651
Atomization free energy at 298.15 K (kcal/mol): -1730.32469205