Molecule SMILES: OC12CC3CC1(C=O)C23
Rotational constants A, B, C (GHz): 2.70748, 1.62796, 1.18725
Dipole moment mu (Debye): 3.1206
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1036.6767
Zero-point vibrational energy (Hartree): 0.135506
Internal energy at 0 K (Hartree): -421.783144
Internal energy at 298.15 K (Hartree): -421.775485
Enthalpy at 298.15 K (Hartree): -421.774541
Free energy at 298.15 K (Hartree): -421.815114
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1709.5842645821
Atomization energy at 298.15 K (kcal/mol): -1719.887962362
Atomization enthalpy at 298.15 K (kcal/mol): -1729.37087837
Atomization free energy at 298.15 K (kcal/mol): -1593.5057672351