Molecule SMILES: CCC(=O)C(C)(O)CO
Rotational constants A, B, C (GHz): 2.89179, 0.9714, 0.92488
Dipole moment mu (Debye): 2.3889
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1409.8496
Zero-point vibrational energy (Hartree): 0.178258
Internal energy at 0 K (Hartree): -461.384089
Internal energy at 298.15 K (Hartree): -461.372953
Enthalpy at 298.15 K (Hartree): -461.372009
Free energy at 298.15 K (Hartree): -461.420637
Heat capacity at 298.15 K (cal/mol K): 40.032
Atomization energy at 0 K (kcal/mol): -1949.3215679961
Atomization energy at 298.15 K (kcal/mol): -1960.99700045
Atomization enthalpy at 298.15 K (kcal/mol): -1972.851900478
Atomization free energy at 298.15 K (kcal/mol): -1809.117859635