Molecule SMILES: CC12CC3(CCOC13)O2
Rotational constants A, B, C (GHz): 3.51659, 1.48364, 1.28357
Dipole moment mu (Debye): 1.1588
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1041.5987
Zero-point vibrational energy (Hartree): 0.159034
Internal energy at 0 K (Hartree): -422.937933
Internal energy at 298.15 K (Hartree): -422.930188
Enthalpy at 298.15 K (Hartree): -422.929244
Free energy at 298.15 K (Hartree): -422.969863
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -1806.3731352691
Atomization energy at 298.15 K (kcal/mol): -1818.3999727631
Atomization enthalpy at 298.15 K (kcal/mol): -1829.068880781
Atomization free energy at 298.15 K (kcal/mol): -1676.89857579