Molecule SMILES: COC1COC2CC2O1
Rotational constants A, B, C (GHz): 3.08731, 1.37403, 1.17461
Dipole moment mu (Debye): 0.9454
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1111.3103
Zero-point vibrational energy (Hartree): 0.159509
Internal energy at 0 K (Hartree): -460.118552
Internal energy at 298.15 K (Hartree): -460.11027
Enthalpy at 298.15 K (Hartree): -460.109326
Free energy at 298.15 K (Hartree): -460.151697
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1783.0373305771
Atomization energy at 298.15 K (kcal/mol): -1794.7265682291
Atomization enthalpy at 298.15 K (kcal/mol): -1805.3954762471
Atomization free energy at 298.15 K (kcal/mol): -1654.0691708611