Molecule SMILES: COCCOCC=O
Rotational constants A, B, C (GHz): 14.46446, 0.56969, 0.55577
Dipole moment mu (Debye): 2.8094
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1921.2668
Zero-point vibrational energy (Hartree): 0.149635
Internal energy at 0 K (Hartree): -422.054878
Internal energy at 298.15 K (Hartree): -422.044812
Enthalpy at 298.15 K (Hartree): -422.043868
Free energy at 298.15 K (Hartree): -422.091714
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1646.929373459
Atomization energy at 298.15 K (kcal/mol): -1656.609954802
Atomization enthalpy at 298.15 K (kcal/mol): -1666.686494324
Atomization free energy at 298.15 K (kcal/mol): -1529.4044678671