Molecule SMILES: OC12CC3CC(=O)C1C23
Rotational constants A, B, C (GHz): 2.96538, 1.58625, 1.27089
Dipole moment mu (Debye): 2.4736
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 999.7577
Zero-point vibrational energy (Hartree): 0.136819
Internal energy at 0 K (Hartree): -421.825832
Internal energy at 298.15 K (Hartree): -421.818666
Enthalpy at 298.15 K (Hartree): -421.817722
Free energy at 298.15 K (Hartree): -421.857175
Heat capacity at 298.15 K (cal/mol K): 29.133
Atomization energy at 0 K (kcal/mol): -1736.3713687741
Atomization energy at 298.15 K (kcal/mol): -1746.984428491
Atomization enthalpy at 298.15 K (kcal/mol): -1756.467344499
Atomization free energy at 298.15 K (kcal/mol): -1619.8994232841