Molecule SMILES: CCc1cc(oc1)OC
Rotational constants A, B, C (GHz): 5.01462, 0.85823, 0.774
Dipole moment mu (Debye): 0.8075
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1523.2589
Zero-point vibrational energy (Hartree): 0.158332
Internal energy at 0 K (Hartree): -423.051164
Internal energy at 298.15 K (Hartree): -423.041727
Enthalpy at 298.15 K (Hartree): -423.040783
Free energy at 298.15 K (Hartree): -423.086695
Heat capacity at 298.15 K (cal/mol K): 33.635
Atomization energy at 0 K (kcal/mol): -1877.4266068481
Atomization energy at 298.15 K (kcal/mol): -1888.391699114
Atomization enthalpy at 298.15 K (kcal/mol): -1899.060607132
Atomization free energy at 298.15 K (kcal/mol): -1750.2117072781