Molecule SMILES: C1CC2(CC2)C(=O)C1=O
Rotational constants A, B, C (GHz): 2.84889, 1.5132, 1.09579
Dipole moment mu (Debye): 4.826
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0841
HOMO-LUMO gap (Hartree): 0.1448
Electronic spatial extent r2 (Bohr^2): 1094.0254
Zero-point vibrational energy (Hartree): 0.135858
Internal energy at 0 K (Hartree): -421.857401
Internal energy at 298.15 K (Hartree): -421.849421
Enthalpy at 298.15 K (Hartree): -421.848477
Free energy at 298.15 K (Hartree): -421.890284
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1756.1812003951
Atomization energy at 298.15 K (kcal/mol): -1766.283467786
Atomization enthalpy at 298.15 K (kcal/mol): -1775.766383794
Atomization free energy at 298.15 K (kcal/mol): -1640.675618765