Molecule SMILES: CCC(O)C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.14326, 1.21318, 1.11282
Dipole moment mu (Debye): 1.874
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1272.2831
Zero-point vibrational energy (Hartree): 0.179111
Internal energy at 0 K (Hartree): -461.378967
Internal energy at 298.15 K (Hartree): -461.368409
Enthalpy at 298.15 K (Hartree): -461.367465
Free energy at 298.15 K (Hartree): -461.414097
Heat capacity at 298.15 K (cal/mol K): 38.951
Atomization energy at 0 K (kcal/mol): -1946.1074668981
Atomization energy at 298.15 K (kcal/mol): -1958.145599554
Atomization enthalpy at 298.15 K (kcal/mol): -1970.000499582
Atomization free energy at 298.15 K (kcal/mol): -1805.0139507751