Molecule SMILES: CC1CC1(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.33556, 1.37034, 1.0322
Dipole moment mu (Debye): 1.1532
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1220.9695
Zero-point vibrational energy (Hartree): 0.156076
Internal energy at 0 K (Hartree): -423.054241
Internal energy at 298.15 K (Hartree): -423.044498
Enthalpy at 298.15 K (Hartree): -423.043554
Free energy at 298.15 K (Hartree): -423.088886
Heat capacity at 298.15 K (cal/mol K): 35.47
Atomization energy at 0 K (kcal/mol): -1879.3574520411
Atomization energy at 298.15 K (kcal/mol): -1890.130526553
Atomization enthalpy at 298.15 K (kcal/mol): -1900.799434571
Atomization free energy at 298.15 K (kcal/mol): -1751.5865794971