Molecule SMILES: OCCC1(CO)CCO1
Rotational constants A, B, C (GHz): 2.21479, 1.11019, 0.8762
Dipole moment mu (Debye): 1.7065
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1395.6169
Zero-point vibrational energy (Hartree): 0.181515
Internal energy at 0 K (Hartree): -461.333908
Internal energy at 298.15 K (Hartree): -461.323952
Enthalpy at 298.15 K (Hartree): -461.323008
Free energy at 298.15 K (Hartree): -461.369507
Heat capacity at 298.15 K (cal/mol K): 36.11
Atomization energy at 0 K (kcal/mol): -1917.8325388671
Atomization energy at 298.15 K (kcal/mol): -1930.2484319411
Atomization enthalpy at 298.15 K (kcal/mol): -1942.1033319691
Atomization free energy at 298.15 K (kcal/mol): -1777.0333244651