Molecule SMILES: CCC1(CC1)C(=O)C
Rotational constants A, B, C (GHz): 2.38561, 1.96638, 1.33797
Dipole moment mu (Debye): 2.7366
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1018.7465
Zero-point vibrational energy (Hartree): 0.175167
Internal energy at 0 K (Hartree): -349.022759
Internal energy at 298.15 K (Hartree): -349.013627
Enthalpy at 298.15 K (Hartree): -349.012683
Free energy at 298.15 K (Hartree): -349.056446
Heat capacity at 298.15 K (cal/mol K): 33.733
Atomization energy at 0 K (kcal/mol): -1899.7834975001
Atomization energy at 298.15 K (kcal/mol): -1911.8285327551
Atomization enthalpy at 298.15 K (kcal/mol): -1923.091064287
Atomization free energy at 298.15 K (kcal/mol): -1767.4236516391