Molecule SMILES: CCc1ccc(o1)CO
Rotational constants A, B, C (GHz): 3.114, 1.00298, 0.83087
Dipole moment mu (Debye): 1.9039
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1434.9372
Zero-point vibrational energy (Hartree): 0.158965
Internal energy at 0 K (Hartree): -423.061081
Internal energy at 298.15 K (Hartree): -423.051765
Enthalpy at 298.15 K (Hartree): -423.05082
Free energy at 298.15 K (Hartree): -423.096319
Heat capacity at 298.15 K (cal/mol K): 33.552
Atomization energy at 0 K (kcal/mol): -1883.6496136011
Atomization energy at 298.15 K (kcal/mol): -1894.6906344561
Atomization enthalpy at 298.15 K (kcal/mol): -1905.358914965
Atomization free energy at 298.15 K (kcal/mol): -1756.2508538941