Molecule SMILES: CC12C3CC(C1O)C2O3
Rotational constants A, B, C (GHz): 2.44415, 1.98203, 1.45575
Dipole moment mu (Debye): 2.1737
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 959.01
Zero-point vibrational energy (Hartree): 0.160265
Internal energy at 0 K (Hartree): -422.986248
Internal energy at 298.15 K (Hartree): -422.978719
Enthalpy at 298.15 K (Hartree): -422.977775
Free energy at 298.15 K (Hartree): -423.017694
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -1836.6912326041
Atomization energy at 298.15 K (kcal/mol): -1848.8536120421
Atomization enthalpy at 298.15 K (kcal/mol): -1859.5225200601
Atomization free energy at 298.15 K (kcal/mol): -1706.9129587691