Molecule SMILES: CCC(=O)C(=O)CC
Rotational constants A, B, C (GHz): 4.95896, 1.08528, 0.91009
Dipole moment mu (Debye): 0.0
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 1297.493
Zero-point vibrational energy (Hartree): 0.149949
Internal energy at 0 K (Hartree): -384.985112
Internal energy at 298.15 K (Hartree): -384.975269
Enthalpy at 298.15 K (Hartree): -384.974324
Free energy at 298.15 K (Hartree): -385.02122
Heat capacity at 298.15 K (cal/mol K): 33.271
Atomization energy at 0 K (kcal/mol): -1739.8264333281
Atomization energy at 298.15 K (kcal/mol): -1749.647576687
Atomization enthalpy at 298.15 K (kcal/mol): -1759.7234887001
Atomization free energy at 298.15 K (kcal/mol): -1622.100724856