Molecule SMILES: CCc1cc[nH]c1CO
Rotational constants A, B, C (GHz): 2.20378, 1.32246, 0.88878
Dipole moment mu (Debye): 2.0692
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1345.6168
Zero-point vibrational energy (Hartree): 0.17151
Internal energy at 0 K (Hartree): -403.186156
Internal energy at 298.15 K (Hartree): -403.176667
Enthalpy at 298.15 K (Hartree): -403.175723
Free energy at 298.15 K (Hartree): -403.221161
Heat capacity at 298.15 K (cal/mol K): 34.869
Atomization energy at 0 K (kcal/mol): -1949.864363281
Atomization energy at 298.15 K (kcal/mol): -1961.6853778231
Atomization enthalpy at 298.15 K (kcal/mol): -1972.947281846
Atomization free energy at 298.15 K (kcal/mol): -1815.5818298441