Molecule SMILES: CC12COC3C(CC13)O2
Rotational constants A, B, C (GHz): 2.45828, 2.24169, 1.61291
Dipole moment mu (Debye): 1.8963
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 904.8974
Zero-point vibrational energy (Hartree): 0.161284
Internal energy at 0 K (Hartree): -423.013397
Internal energy at 298.15 K (Hartree): -423.00653
Enthalpy at 298.15 K (Hartree): -423.005586
Free energy at 298.15 K (Hartree): -423.04415
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -1853.7274744451
Atomization energy at 298.15 K (kcal/mol): -1866.305264841
Atomization enthalpy at 298.15 K (kcal/mol): -1876.974172859
Atomization free energy at 298.15 K (kcal/mol): -1723.514336873