Molecule SMILES: CCC1(CC(=O)C1)C=O
Rotational constants A, B, C (GHz): 2.13731, 1.31351, 0.9696
Dipole moment mu (Debye): 3.4124
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1268.4138
Zero-point vibrational energy (Hartree): 0.155889
Internal energy at 0 K (Hartree): -423.047797
Internal energy at 298.15 K (Hartree): -423.038234
Enthalpy at 298.15 K (Hartree): -423.03729
Free energy at 298.15 K (Hartree): -423.083266
Heat capacity at 298.15 K (cal/mol K): 34.505
Atomization energy at 0 K (kcal/mol): -1875.3137840451
Atomization energy at 298.15 K (kcal/mol): -1886.1998101771
Atomization enthalpy at 298.15 K (kcal/mol): -1896.868718195
Atomization free energy at 298.15 K (kcal/mol): -1748.059978917