Molecule SMILES: CCC(=O)C(C)C(C)=O
Rotational constants A, B, C (GHz): 2.25238, 1.12746, 0.95632
Dipole moment mu (Debye): 1.3857
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1383.9448
Zero-point vibrational energy (Hartree): 0.178287
Internal energy at 0 K (Hartree): -424.278385
Internal energy at 298.15 K (Hartree): -424.267338
Enthalpy at 298.15 K (Hartree): -424.266394
Free energy at 298.15 K (Hartree): -424.315334
Heat capacity at 298.15 K (cal/mol K): 38.63
Atomization energy at 0 K (kcal/mol): -2019.6672094231
Atomization energy at 298.15 K (kcal/mol): -2031.399117687
Atomization enthalpy at 298.15 K (kcal/mol): -2043.254017715
Atomization free energy at 298.15 K (kcal/mol): -1879.971155843