Molecule SMILES: COCCC(C)O
Rotational constants A, B, C (GHz): 6.92163, 1.06106, 0.96842
Dipole moment mu (Debye): 0.4474
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1230.4102
Zero-point vibrational energy (Hartree): 0.169192
Internal energy at 0 K (Hartree): -348.045948
Internal energy at 298.15 K (Hartree): -348.036728
Enthalpy at 298.15 K (Hartree): -348.035784
Free energy at 298.15 K (Hartree): -348.079973
Heat capacity at 298.15 K (cal/mol K): 31.914
Atomization energy at 0 K (kcal/mol): -1681.5070018861
Atomization energy at 298.15 K (kcal/mol): -1692.607008587
Atomization enthalpy at 298.15 K (kcal/mol): -1703.277171623
Atomization free energy at 298.15 K (kcal/mol): -1558.2303488