Molecule SMILES: CC1=CC(CCO)OC1
Rotational constants A, B, C (GHz): 4.65206, 0.73683, 0.68474
Dipole moment mu (Debye): 2.8579
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1694.5593
Zero-point vibrational energy (Hartree): 0.181268
Internal energy at 0 K (Hartree): -424.232007
Internal energy at 298.15 K (Hartree): -424.222082
Enthalpy at 298.15 K (Hartree): -424.221138
Free energy at 298.15 K (Hartree): -424.267549
Heat capacity at 298.15 K (cal/mol K): 35.618
Atomization energy at 0 K (kcal/mol): -1990.5645970211
Atomization energy at 298.15 K (kcal/mol): -2003.0005703831
Atomization enthalpy at 298.15 K (kcal/mol): -2014.855470411
Atomization free energy at 298.15 K (kcal/mol): -1849.985638278