Molecule SMILES: CC12CCC3OC3C1O2
Rotational constants A, B, C (GHz): 3.17933, 1.53879, 1.23765
Dipole moment mu (Debye): 3.279
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1051.3511
Zero-point vibrational energy (Hartree): 0.159861
Internal energy at 0 K (Hartree): -423.007013
Internal energy at 298.15 K (Hartree): -422.999314
Enthalpy at 298.15 K (Hartree): -422.99837
Free energy at 298.15 K (Hartree): -423.038784
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1849.721456989
Atomization energy at 298.15 K (kcal/mol): -1861.7771598971
Atomization enthalpy at 298.15 K (kcal/mol): -1872.4460679151
Atomization free energy at 298.15 K (kcal/mol): -1720.1471235791