Molecule SMILES: CC12CC3OCOC1C23
Rotational constants A, B, C (GHz): 3.16721, 1.61276, 1.35106
Dipole moment mu (Debye): 1.8242
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1005.2187
Zero-point vibrational energy (Hartree): 0.161191
Internal energy at 0 K (Hartree): -422.991003
Internal energy at 298.15 K (Hartree): -422.98365
Enthalpy at 298.15 K (Hartree): -422.982706
Free energy at 298.15 K (Hartree): -423.022455
Heat capacity at 298.15 K (cal/mol K): 29.677
Atomization energy at 0 K (kcal/mol): -1839.675037899
Atomization energy at 298.15 K (kcal/mol): -1851.947858921
Atomization enthalpy at 298.15 K (kcal/mol): -1862.6167669391
Atomization free energy at 298.15 K (kcal/mol): -1709.900529118