Molecule SMILES: CCC(O)C1OCCO1
Rotational constants A, B, C (GHz): 3.00436, 1.05363, 0.96463
Dipole moment mu (Debye): 2.6935
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1345.5503
Zero-point vibrational energy (Hartree): 0.182213
Internal energy at 0 K (Hartree): -461.365447
Internal energy at 298.15 K (Hartree): -461.355863
Enthalpy at 298.15 K (Hartree): -461.354919
Free energy at 298.15 K (Hartree): -461.400588
Heat capacity at 298.15 K (cal/mol K): 34.748
Atomization energy at 0 K (kcal/mol): -1937.6235452181
Atomization energy at 298.15 K (kcal/mol): -1950.2728716401
Atomization enthalpy at 298.15 K (kcal/mol): -1962.127771668
Atomization free energy at 298.15 K (kcal/mol): -1796.536931694