Molecule SMILES: CC1C(O)C23CC(O2)C13
Rotational constants A, B, C (GHz): 2.76346, 1.67457, 1.38524
Dipole moment mu (Debye): 2.1676
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1003.5138
Zero-point vibrational energy (Hartree): 0.158603
Internal energy at 0 K (Hartree): -422.897815
Internal energy at 298.15 K (Hartree): -422.889999
Enthalpy at 298.15 K (Hartree): -422.889055
Free energy at 298.15 K (Hartree): -422.929622
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1781.1987292071
Atomization energy at 298.15 K (kcal/mol): -1793.181013562
Atomization enthalpy at 298.15 K (kcal/mol): -1803.84992158
Atomization free energy at 298.15 K (kcal/mol): -1651.646986121