Molecule SMILES: CCC12OCOC1C2C
Rotational constants A, B, C (GHz): 2.41331, 1.44998, 1.1887
Dipole moment mu (Debye): 1.2187
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1170.1292
Zero-point vibrational energy (Hartree): 0.181655
Internal energy at 0 K (Hartree): -424.213209
Internal energy at 298.15 K (Hartree): -424.203913
Enthalpy at 298.15 K (Hartree): -424.202969
Free energy at 298.15 K (Hartree): -424.24736
Heat capacity at 298.15 K (cal/mol K): 34.366
Atomization energy at 0 K (kcal/mol): -1978.7686828391
Atomization energy at 298.15 K (kcal/mol): -1991.599359362
Atomization enthalpy at 298.15 K (kcal/mol): -2003.45425939
Atomization free energy at 298.15 K (kcal/mol): -1837.316859077