Molecule SMILES: OCCC(O)C1COC1
Rotational constants A, B, C (GHz): 3.52862, 0.75511, 0.65977
Dipole moment mu (Debye): 2.1345
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1693.114
Zero-point vibrational energy (Hartree): 0.180936
Internal energy at 0 K (Hartree): -461.326314
Internal energy at 298.15 K (Hartree): -461.316022
Enthalpy at 298.15 K (Hartree): -461.315078
Free energy at 298.15 K (Hartree): -461.362924
Heat capacity at 298.15 K (cal/mol K): 36.127
Atomization energy at 0 K (kcal/mol): -1913.0672355211
Atomization energy at 298.15 K (kcal/mol): -1925.272285571
Atomization enthalpy at 298.15 K (kcal/mol): -1937.1271855991
Atomization free energy at 298.15 K (kcal/mol): -1772.9024327181