Molecule SMILES: CC12CC3(CCO3)C1O2
Rotational constants A, B, C (GHz): 4.19276, 1.15738, 1.08118
Dipole moment mu (Debye): 3.3533
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1186.5232
Zero-point vibrational energy (Hartree): 0.157993
Internal energy at 0 K (Hartree): -422.974272
Internal energy at 298.15 K (Hartree): -422.965966
Enthalpy at 298.15 K (Hartree): -422.965022
Free energy at 298.15 K (Hartree): -423.007374
Heat capacity at 298.15 K (cal/mol K): 31.659
Atomization energy at 0 K (kcal/mol): -1829.1761848201
Atomization energy at 298.15 K (kcal/mol): -1840.8509897651
Atomization enthalpy at 298.15 K (kcal/mol): -1851.519897783
Atomization free energy at 298.15 K (kcal/mol): -1700.4370658891