Molecule SMILES: CCOCCOC=O
Rotational constants A, B, C (GHz): 2.95857, 1.16328, 0.88386
Dipole moment mu (Debye): 4.5218
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1305.0383
Zero-point vibrational energy (Hartree): 0.151419
Internal energy at 0 K (Hartree): -422.092162
Internal energy at 298.15 K (Hartree): -422.082772
Enthalpy at 298.15 K (Hartree): -422.081828
Free energy at 298.15 K (Hartree): -422.127683
Heat capacity at 298.15 K (cal/mol K): 31.537
Atomization energy at 0 K (kcal/mol): -1670.325419015
Atomization energy at 298.15 K (kcal/mol): -1680.430196442
Atomization enthalpy at 298.15 K (kcal/mol): -1690.506735964
Atomization free energy at 298.15 K (kcal/mol): -1551.975339088