Molecule SMILES: CCc1ccc(=O)[nH]n1
Rotational constants A, B, C (GHz): 4.62498, 1.02549, 0.84809
Dipole moment mu (Debye): 3.6147
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1331.685
Zero-point vibrational energy (Hartree): 0.137596
Internal energy at 0 K (Hartree): -418.058774
Internal energy at 298.15 K (Hartree): -418.050668
Enthalpy at 298.15 K (Hartree): -418.049724
Free energy at 298.15 K (Hartree): -418.09187
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1721.669460413
Atomization energy at 298.15 K (kcal/mol): -1731.692034161
Atomization enthalpy at 298.15 K (kcal/mol): -1741.1749501691
Atomization free energy at 298.15 K (kcal/mol): -1605.937348034