Molecule SMILES: CC1(CC1)C(=O)C2CC2
Rotational constants A, B, C (GHz): 3.26251, 1.10916, 0.95587
Dipole moment mu (Debye): 2.5357
Isotropic polarizability alpha (Bohr^3): 85.0
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1323.6723
Zero-point vibrational energy (Hartree): 0.181914
Internal energy at 0 K (Hartree): -387.093598
Internal energy at 298.15 K (Hartree): -387.084399
Enthalpy at 298.15 K (Hartree): -387.083455
Free energy at 298.15 K (Hartree): -387.128135
Heat capacity at 298.15 K (cal/mol K): 34.986
Atomization energy at 0 K (kcal/mol): -2040.387556603
Atomization energy at 298.15 K (kcal/mol): -2053.2797290081
Atomization enthalpy at 298.15 K (kcal/mol): -2065.134629036
Atomization free energy at 298.15 K (kcal/mol): -1899.433974987