Molecule SMILES: OCC12COC1CC2O
Rotational constants A, B, C (GHz): 2.15841, 1.58824, 1.21019
Dipole moment mu (Debye): 1.3092
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1095.8192
Zero-point vibrational energy (Hartree): 0.158633
Internal energy at 0 K (Hartree): -460.113191
Internal energy at 298.15 K (Hartree): -460.104356
Enthalpy at 298.15 K (Hartree): -460.103412
Free energy at 298.15 K (Hartree): -460.14712
Heat capacity at 298.15 K (cal/mol K): 33.053
Atomization energy at 0 K (kcal/mol): -1779.673254828
Atomization energy at 298.15 K (kcal/mol): -1791.015480003
Atomization enthalpy at 298.15 K (kcal/mol): -1801.684388021
Atomization free energy at 298.15 K (kcal/mol): -1651.197062168