Molecule SMILES: COCCCOC=O
Rotational constants A, B, C (GHz): 10.10633, 0.5897, 0.57834
Dipole moment mu (Debye): 4.8037
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1866.9837
Zero-point vibrational energy (Hartree): 0.151252
Internal energy at 0 K (Hartree): -422.084671
Internal energy at 298.15 K (Hartree): -422.074998
Enthalpy at 298.15 K (Hartree): -422.074054
Free energy at 298.15 K (Hartree): -422.121015
Heat capacity at 298.15 K (cal/mol K): 31.57
Atomization energy at 0 K (kcal/mol): -1665.6247490961
Atomization energy at 298.15 K (kcal/mol): -1675.551941476
Atomization enthalpy at 298.15 K (kcal/mol): -1685.628480998
Atomization free energy at 298.15 K (kcal/mol): -1547.791109076