Molecule SMILES: CCC(=O)C(O)C=O
Rotational constants A, B, C (GHz): 3.54794, 1.28278, 1.06585
Dipole moment mu (Debye): 4.2967
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1120.7763
Zero-point vibrational energy (Hartree): 0.126547
Internal energy at 0 K (Hartree): -420.899752
Internal energy at 298.15 K (Hartree): -420.890615
Enthalpy at 298.15 K (Hartree): -420.889671
Free energy at 298.15 K (Hartree): -420.934646
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1549.929032239
Atomization energy at 298.15 K (kcal/mol): -1558.415463955
Atomization enthalpy at 298.15 K (kcal/mol): -1567.3060114671
Atomization free energy at 298.15 K (kcal/mol): -1444.556465941