Molecule SMILES: CCc1cc(c[nH]1)CO
Rotational constants A, B, C (GHz): 4.77811, 0.78918, 0.74006
Dipole moment mu (Debye): 2.9839
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1597.8629
Zero-point vibrational energy (Hartree): 0.171577
Internal energy at 0 K (Hartree): -403.187658
Internal energy at 298.15 K (Hartree): -403.1781
Enthalpy at 298.15 K (Hartree): -403.177156
Free energy at 298.15 K (Hartree): -403.222948
Heat capacity at 298.15 K (cal/mol K): 34.942
Atomization energy at 0 K (kcal/mol): -1950.8068817991
Atomization energy at 298.15 K (kcal/mol): -1962.5845982201
Atomization enthalpy at 298.15 K (kcal/mol): -1973.846502243
Atomization free energy at 298.15 K (kcal/mol): -1816.703188427