Molecule SMILES: OCC1C2OCCC12O
Rotational constants A, B, C (GHz): 2.37999, 1.50287, 1.17051
Dipole moment mu (Debye): 3.3528
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1108.5945
Zero-point vibrational energy (Hartree): 0.159292
Internal energy at 0 K (Hartree): -460.131853
Internal energy at 298.15 K (Hartree): -460.123161
Enthalpy at 298.15 K (Hartree): -460.122217
Free energy at 298.15 K (Hartree): -460.165529
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -1791.3838277861
Atomization energy at 298.15 K (kcal/mol): -1802.815786748
Atomization enthalpy at 298.15 K (kcal/mol): -1813.484694766
Atomization free energy at 298.15 K (kcal/mol): -1662.748875349