Molecule SMILES: CC(O)CCC(O)C=O
Rotational constants A, B, C (GHz): 4.11507, 0.63453, 0.57301
Dipole moment mu (Debye): 2.6313
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1916.9035
Zero-point vibrational energy (Hartree): 0.178921
Internal energy at 0 K (Hartree): -461.374984
Internal energy at 298.15 K (Hartree): -461.36418
Enthalpy at 298.15 K (Hartree): -461.363236
Free energy at 298.15 K (Hartree): -461.411795
Heat capacity at 298.15 K (cal/mol K): 38.441
Atomization energy at 0 K (kcal/mol): -1943.6080985511
Atomization energy at 298.15 K (kcal/mol): -1955.4918639931
Atomization enthalpy at 298.15 K (kcal/mol): -1967.346764021
Atomization free energy at 298.15 K (kcal/mol): -1803.5694250571