Molecule SMILES: CC(O)C12CC3C(C1)C23
Rotational constants A, B, C (GHz): 3.1532, 1.34091, 1.21001
Dipole moment mu (Debye): 1.1768
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1126.684
Zero-point vibrational energy (Hartree): 0.182513
Internal energy at 0 K (Hartree): -387.040436
Internal energy at 298.15 K (Hartree): -387.031989
Enthalpy at 298.15 K (Hartree): -387.031045
Free energy at 298.15 K (Hartree): -387.073237
Heat capacity at 298.15 K (cal/mol K): 33.642
Atomization energy at 0 K (kcal/mol): -2007.027923145
Atomization energy at 298.15 K (kcal/mol): -2020.391982318
Atomization enthalpy at 298.15 K (kcal/mol): -2032.246882346
Atomization free energy at 298.15 K (kcal/mol): -1864.984985905