Molecule SMILES: CC(C=O)C1CC1C=O
Rotational constants A, B, C (GHz): 2.14458, 1.23844, 0.85508
Dipole moment mu (Debye): 5.2027
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1355.0797
Zero-point vibrational energy (Hartree): 0.156049
Internal energy at 0 K (Hartree): -423.033378
Internal energy at 298.15 K (Hartree): -423.023501
Enthalpy at 298.15 K (Hartree): -423.022557
Free energy at 298.15 K (Hartree): -423.06956
Heat capacity at 298.15 K (cal/mol K): 34.618
Atomization energy at 0 K (kcal/mol): -1866.2657317741
Atomization energy at 298.15 K (kcal/mol): -1876.95472008
Atomization enthalpy at 298.15 K (kcal/mol): -1887.623628098
Atomization free energy at 298.15 K (kcal/mol): -1739.4593405631