Molecule SMILES: CCC1(O)C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.50582, 1.349, 1.10763
Dipole moment mu (Debye): 2.4746
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1170.8874
Zero-point vibrational energy (Hartree): 0.157289
Internal energy at 0 K (Hartree): -423.016182
Internal energy at 298.15 K (Hartree): -423.007231
Enthalpy at 298.15 K (Hartree): -423.006286
Free energy at 298.15 K (Hartree): -423.049812
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -1855.4750870101
Atomization energy at 298.15 K (kcal/mol): -1866.74514865
Atomization enthalpy at 298.15 K (kcal/mol): -1877.413429159
Atomization free energy at 298.15 K (kcal/mol): -1727.067292831