Molecule SMILES: OC12CC(C1)CC(=O)C2
Rotational constants A, B, C (GHz): 2.7928, 1.51936, 1.18052
Dipole moment mu (Debye): 1.9584
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1070.3426
Zero-point vibrational energy (Hartree): 0.159732
Internal energy at 0 K (Hartree): -423.050143
Internal energy at 298.15 K (Hartree): -423.042297
Enthalpy at 298.15 K (Hartree): -423.041353
Free energy at 298.15 K (Hartree): -423.082521
Heat capacity at 298.15 K (cal/mol K): 31.59
Atomization energy at 0 K (kcal/mol): -1876.7859201591
Atomization energy at 298.15 K (kcal/mol): -1888.7493792441
Atomization enthalpy at 298.15 K (kcal/mol): -1899.418287262
Atomization free energy at 298.15 K (kcal/mol): -1747.592484712