Molecule SMILES: CCC(O)(CC=O)C=O
Rotational constants A, B, C (GHz): 1.84869, 1.30633, 0.95067
Dipole moment mu (Debye): 3.2165
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1310.5242
Zero-point vibrational energy (Hartree): 0.154072
Internal energy at 0 K (Hartree): -460.179198
Internal energy at 298.15 K (Hartree): -460.168491
Enthalpy at 298.15 K (Hartree): -460.167546
Free energy at 298.15 K (Hartree): -460.215715
Heat capacity at 298.15 K (cal/mol K): 37.183
Atomization energy at 0 K (kcal/mol): -1821.0932413911
Atomization energy at 298.15 K (kcal/mol): -1831.2607697181
Atomization enthalpy at 298.15 K (kcal/mol): -1841.9290502271
Atomization free energy at 298.15 K (kcal/mol): -1694.241042023