Molecule SMILES: COCCOC=O
Rotational constants A, B, C (GHz): 4.51416, 1.57202, 1.24478
Dipole moment mu (Debye): 4.5915
Isotropic polarizability alpha (Bohr^3): 55.47
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 942.0323
Zero-point vibrational energy (Hartree): 0.123175
Internal energy at 0 K (Hartree): -382.798099
Internal energy at 298.15 K (Hartree): -382.790034
Enthalpy at 298.15 K (Hartree): -382.78909
Free energy at 298.15 K (Hartree): -382.831299
Heat capacity at 298.15 K (cal/mol K): 26.58
Atomization energy at 0 K (kcal/mol): -1389.98891081
Atomization energy at 298.15 K (kcal/mol): -1398.258851921
Atomization enthalpy at 298.15 K (kcal/mol): -1406.557030937
Atomization free energy at 298.15 K (kcal/mol): -1292.680462671