Molecule SMILES: C1C2C1C1COCC2O1
Rotational constants A, B, C (GHz): 2.50609, 1.92582, 1.90781
Dipole moment mu (Debye): 1.0078
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 881.2034
Zero-point vibrational energy (Hartree): 0.163185
Internal energy at 0 K (Hartree): -423.00568
Internal energy at 298.15 K (Hartree): -422.999176
Enthalpy at 298.15 K (Hartree): -422.998231
Free energy at 298.15 K (Hartree): -423.036146
Heat capacity at 298.15 K (cal/mol K): 27.645
Atomization energy at 0 K (kcal/mol): -1848.8849874921
Atomization energy at 298.15 K (kcal/mol): -1861.690563655
Atomization enthalpy at 298.15 K (kcal/mol): -1872.358844164
Atomization free energy at 298.15 K (kcal/mol): -1718.491754837