Molecule SMILES: COCC1(COC1)CO
Rotational constants A, B, C (GHz): 2.35462, 1.17323, 0.94401
Dipole moment mu (Debye): 3.5554
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1336.3704
Zero-point vibrational energy (Hartree): 0.18135
Internal energy at 0 K (Hartree): -461.320757
Internal energy at 298.15 K (Hartree): -461.31079
Enthalpy at 298.15 K (Hartree): -461.309846
Free energy at 298.15 K (Hartree): -461.356785
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -1909.5801680081
Atomization energy at 298.15 K (kcal/mol): -1921.9891584831
Atomization enthalpy at 298.15 K (kcal/mol): -1933.8440585111
Atomization free energy at 298.15 K (kcal/mol): -1769.050154967