Molecule SMILES: COCCCC(=O)CO
Rotational constants A, B, C (GHz): 7.25241, 0.47641, 0.45428
Dipole moment mu (Debye): 4.7057
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 2373.0081
Zero-point vibrational energy (Hartree): 0.178279
Internal energy at 0 K (Hartree): -461.357764
Internal energy at 298.15 K (Hartree): -461.346332
Enthalpy at 298.15 K (Hartree): -461.345388
Free energy at 298.15 K (Hartree): -461.396611
Heat capacity at 298.15 K (cal/mol K): 38.083
Atomization energy at 0 K (kcal/mol): -1932.8023935711
Atomization energy at 298.15 K (kcal/mol): -1944.2920833611
Atomization enthalpy at 298.15 K (kcal/mol): -1956.146983389
Atomization free energy at 298.15 K (kcal/mol): -1794.0413284011