Molecule SMILES: CCC(=O)C(=O)CO
Rotational constants A, B, C (GHz): 5.0603, 1.09117, 0.91261
Dipole moment mu (Debye): 1.3443
Isotropic polarizability alpha (Bohr^3): 62.26
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0822
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 1238.1701
Zero-point vibrational energy (Hartree): 0.126384
Internal energy at 0 K (Hartree): -420.898998
Internal energy at 298.15 K (Hartree): -420.889445
Enthalpy at 298.15 K (Hartree): -420.888501
Free energy at 298.15 K (Hartree): -420.934429
Heat capacity at 298.15 K (cal/mol K): 32.003
Atomization energy at 0 K (kcal/mol): -1549.4558904531
Atomization energy at 298.15 K (kcal/mol): -1557.681278425
Atomization enthalpy at 298.15 K (kcal/mol): -1566.5718259371
Atomization free energy at 298.15 K (kcal/mol): -1444.420296488