Molecule SMILES: CCC(C)(O)C(O)C=O
Rotational constants A, B, C (GHz): 2.97088, 1.03666, 0.94232
Dipole moment mu (Debye): 2.5645
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1345.0624
Zero-point vibrational energy (Hartree): 0.178055
Internal energy at 0 K (Hartree): -461.377224
Internal energy at 298.15 K (Hartree): -461.366302
Enthalpy at 298.15 K (Hartree): -461.365358
Free energy at 298.15 K (Hartree): -461.412957
Heat capacity at 298.15 K (cal/mol K): 39.741
Atomization energy at 0 K (kcal/mol): -1945.0137187111
Atomization energy at 298.15 K (kcal/mol): -1956.8234380911
Atomization enthalpy at 298.15 K (kcal/mol): -1968.6783381191
Atomization free energy at 298.15 K (kcal/mol): -1804.298590515