Molecule SMILES: COCCC(=O)C(C)O
Rotational constants A, B, C (GHz): 4.21753, 0.64482, 0.57997
Dipole moment mu (Debye): 2.2962
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1933.3664
Zero-point vibrational energy (Hartree): 0.1787
Internal energy at 0 K (Hartree): -461.372549
Internal energy at 298.15 K (Hartree): -461.361502
Enthalpy at 298.15 K (Hartree): -461.360558
Free energy at 298.15 K (Hartree): -461.410163
Heat capacity at 298.15 K (cal/mol K): 38.106
Atomization energy at 0 K (kcal/mol): -1942.0801141361
Atomization energy at 298.15 K (kcal/mol): -1953.811394891
Atomization enthalpy at 298.15 K (kcal/mol): -1965.666294919
Atomization free energy at 298.15 K (kcal/mol): -1802.5453303691