Molecule SMILES: CC(=O)C1(CCC1)C
Rotational constants A, B, C (GHz): 3.10839, 1.64127, 1.45557
Dipole moment mu (Debye): 2.6304
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 989.1582
Zero-point vibrational energy (Hartree): 0.175387
Internal energy at 0 K (Hartree): -349.022094
Internal energy at 298.15 K (Hartree): -349.013139
Enthalpy at 298.15 K (Hartree): -349.012195
Free energy at 298.15 K (Hartree): -349.055742
Heat capacity at 298.15 K (cal/mol K): 33.003
Atomization energy at 0 K (kcal/mol): -1899.366204015
Atomization energy at 298.15 K (kcal/mol): -1911.522308363
Atomization enthalpy at 298.15 K (kcal/mol): -1922.784839895
Atomization free energy at 298.15 K (kcal/mol): -1766.981885303