Molecule SMILES: CCC(C=O)C=O
Rotational constants A, B, C (GHz): 2.62914, 2.42583, 1.34534
Dipole moment mu (Debye): 2.0129
Isotropic polarizability alpha (Bohr^3): 58.75
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 877.0696
Zero-point vibrational energy (Hartree): 0.121695
Internal energy at 0 K (Hartree): -345.674929
Internal energy at 298.15 K (Hartree): -345.666728
Enthalpy at 298.15 K (Hartree): -345.665783
Free energy at 298.15 K (Hartree): -345.708248
Heat capacity at 298.15 K (cal/mol K): 27.384
Atomization energy at 0 K (kcal/mol): -1449.3744800431
Atomization energy at 298.15 K (kcal/mol): -1457.559707439
Atomization enthalpy at 298.15 K (kcal/mol): -1465.857258946
Atomization free energy at 298.15 K (kcal/mol): -1352.3967291471