Molecule SMILES: CC1(C(=O)C2(O1)CC2)C
Rotational constants A, B, C (GHz): 2.64724, 1.35245, 1.22121
Dipole moment mu (Debye): 1.2419
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1144.3449
Zero-point vibrational energy (Hartree): 0.155895
Internal energy at 0 K (Hartree): -423.024192
Internal energy at 298.15 K (Hartree): -423.014817
Enthalpy at 298.15 K (Hartree): -423.013873
Free energy at 298.15 K (Hartree): -423.058143
Heat capacity at 298.15 K (cal/mol K): 34.855
Atomization energy at 0 K (kcal/mol): -1860.5014341001
Atomization energy at 298.15 K (kcal/mol): -1871.505431924
Atomization enthalpy at 298.15 K (kcal/mol): -1882.174339942
Atomization free energy at 298.15 K (kcal/mol): -1732.29507031