Molecule SMILES: CCc1cc(co1)CO
Rotational constants A, B, C (GHz): 5.5088, 0.79178, 0.73111
Dipole moment mu (Debye): 1.7491
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1580.5868
Zero-point vibrational energy (Hartree): 0.159096
Internal energy at 0 K (Hartree): -423.057737
Internal energy at 298.15 K (Hartree): -423.04848
Enthalpy at 298.15 K (Hartree): -423.047536
Free energy at 298.15 K (Hartree): -423.092569
Heat capacity at 298.15 K (cal/mol K): 33.524
Atomization energy at 0 K (kcal/mol): -1881.551223505
Atomization energy at 298.15 K (kcal/mol): -1892.6292673911
Atomization enthalpy at 298.15 K (kcal/mol): -1903.298175409
Atomization free energy at 298.15 K (kcal/mol): -1753.8976951441