Molecule SMILES: CC1(CO1)C1=CCOC1
Rotational constants A, B, C (GHz): 3.44288, 1.13671, 0.97037
Dipole moment mu (Debye): 1.3253
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1254.5832
Zero-point vibrational energy (Hartree): 0.15827
Internal energy at 0 K (Hartree): -423.008463
Internal energy at 298.15 K (Hartree): -422.999733
Enthalpy at 298.15 K (Hartree): -422.998788
Free energy at 298.15 K (Hartree): -423.042381
Heat capacity at 298.15 K (cal/mol K): 32.096
Atomization energy at 0 K (kcal/mol): -1850.6313450391
Atomization energy at 298.15 K (kcal/mol): -1862.040086168
Atomization enthalpy at 298.15 K (kcal/mol): -1872.708366677
Atomization free energy at 298.15 K (kcal/mol): -1722.404273452