Molecule SMILES: COCCCCOC=O
Rotational constants A, B, C (GHz): 8.37368, 0.40184, 0.39483
Dipole moment mu (Debye): 3.8194
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 2675.8914
Zero-point vibrational energy (Hartree): 0.179686
Internal energy at 0 K (Hartree): -461.374499
Internal energy at 298.15 K (Hartree): -461.363466
Enthalpy at 298.15 K (Hartree): -461.362522
Free energy at 298.15 K (Hartree): -461.413168
Heat capacity at 298.15 K (cal/mol K): 36.435
Atomization energy at 0 K (kcal/mol): -1943.3037566861
Atomization energy at 298.15 K (kcal/mol): -1955.0438225671
Atomization enthalpy at 298.15 K (kcal/mol): -1966.8987225951
Atomization free energy at 298.15 K (kcal/mol): -1804.430994914