Molecule SMILES: CC12COC1C(O)CO2
Rotational constants A, B, C (GHz): 2.74285, 1.53516, 1.27363
Dipole moment mu (Debye): 1.9556
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1056.2914
Zero-point vibrational energy (Hartree): 0.158853
Internal energy at 0 K (Hartree): -460.143976
Internal energy at 298.15 K (Hartree): -460.135524
Enthalpy at 298.15 K (Hartree): -460.13458
Free energy at 298.15 K (Hartree): -460.17674
Heat capacity at 298.15 K (cal/mol K): 32.306
Atomization energy at 0 K (kcal/mol): -1798.9911193931
Atomization energy at 298.15 K (kcal/mol): -1810.573680515
Atomization enthalpy at 298.15 K (kcal/mol): -1821.2425885331
Atomization free energy at 298.15 K (kcal/mol): -1669.7838787481