Molecule SMILES: CC(=O)C12CC1CC2=O
Rotational constants A, B, C (GHz): 2.49092, 1.62034, 1.09819
Dipole moment mu (Debye): 1.9703
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1097.3676
Zero-point vibrational energy (Hartree): 0.133916
Internal energy at 0 K (Hartree): -421.844614
Internal energy at 298.15 K (Hartree): -421.835926
Enthalpy at 298.15 K (Hartree): -421.834982
Free energy at 298.15 K (Hartree): -421.878817
Heat capacity at 298.15 K (cal/mol K): 31.594
Atomization energy at 0 K (kcal/mol): -1748.157242812
Atomization energy at 298.15 K (kcal/mol): -1757.815233831
Atomization enthalpy at 298.15 K (kcal/mol): -1767.298149839
Atomization free energy at 298.15 K (kcal/mol): -1633.4799730621