Molecule SMILES: CCC(CC=O)C(C)=O
Rotational constants A, B, C (GHz): 2.05982, 1.02725, 0.79833
Dipole moment mu (Debye): 3.3172
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1510.5722
Zero-point vibrational energy (Hartree): 0.17809
Internal energy at 0 K (Hartree): -424.263295
Internal energy at 298.15 K (Hartree): -424.252199
Enthalpy at 298.15 K (Hartree): -424.251255
Free energy at 298.15 K (Hartree): -424.301033
Heat capacity at 298.15 K (cal/mol K): 37.985
Atomization energy at 0 K (kcal/mol): -2010.1980986131
Atomization energy at 298.15 K (kcal/mol): -2021.8992589361
Atomization enthalpy at 298.15 K (kcal/mol): -2033.7541589641
Atomization free energy at 298.15 K (kcal/mol): -1870.9971496341