Molecule SMILES: CCC(O)CC(O)C=O
Rotational constants A, B, C (GHz): 4.4262, 0.7083, 0.64461
Dipole moment mu (Debye): 2.7042
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1751.1652
Zero-point vibrational energy (Hartree): 0.179693
Internal energy at 0 K (Hartree): -461.378047
Internal energy at 298.15 K (Hartree): -461.367653
Enthalpy at 298.15 K (Hartree): -461.366709
Free energy at 298.15 K (Hartree): -461.413901
Heat capacity at 298.15 K (cal/mol K): 37.719
Atomization energy at 0 K (kcal/mol): -1945.5301586181
Atomization energy at 298.15 K (kcal/mol): -1957.6712027501
Atomization enthalpy at 298.15 K (kcal/mol): -1969.5261027781
Atomization free energy at 298.15 K (kcal/mol): -1804.8909590111