Molecule SMILES: CCOCC(O)C1CO1
Rotational constants A, B, C (GHz): 3.33441, 0.76497, 0.67714
Dipole moment mu (Debye): 1.2754
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1725.1709
Zero-point vibrational energy (Hartree): 0.180262
Internal energy at 0 K (Hartree): -461.329366
Internal energy at 298.15 K (Hartree): -461.319144
Enthalpy at 298.15 K (Hartree): -461.3182
Free energy at 298.15 K (Hartree): -461.365699
Heat capacity at 298.15 K (cal/mol K): 36.254
Atomization energy at 0 K (kcal/mol): -1914.9823929891
Atomization energy at 298.15 K (kcal/mol): -1927.2313686691
Atomization enthalpy at 298.15 K (kcal/mol): -1939.086268697
Atomization free energy at 298.15 K (kcal/mol): -1774.643770193