Molecule SMILES: C1OC2CC3COCC123
Rotational constants A, B, C (GHz): 3.21838, 1.59726, 1.31751
Dipole moment mu (Debye): 1.1867
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1000.0767
Zero-point vibrational energy (Hartree): 0.161566
Internal energy at 0 K (Hartree): -422.99171
Internal energy at 298.15 K (Hartree): -422.984632
Enthalpy at 298.15 K (Hartree): -422.983688
Free energy at 298.15 K (Hartree): -423.0232
Heat capacity at 298.15 K (cal/mol K): 28.294
Atomization energy at 0 K (kcal/mol): -1840.1186867621
Atomization energy at 298.15 K (kcal/mol): -1852.564072759
Atomization enthalpy at 298.15 K (kcal/mol): -1863.232980777
Atomization free energy at 298.15 K (kcal/mol): -1710.3680233231