Molecule SMILES: CC12CC1(O)C1OC21
Rotational constants A, B, C (GHz): 2.77093, 2.43981, 1.87003
Dipole moment mu (Debye): 2.9372
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 785.0667
Zero-point vibrational energy (Hartree): 0.129111
Internal energy at 0 K (Hartree): -383.676096
Internal energy at 298.15 K (Hartree): -383.668732
Enthalpy at 298.15 K (Hartree): -383.667788
Free energy at 298.15 K (Hartree): -383.707193
Heat capacity at 298.15 K (cal/mol K): 28.453
Atomization energy at 0 K (kcal/mol): -1546.258732098
Atomization energy at 298.15 K (kcal/mol): -1555.85836478
Atomization enthalpy at 298.15 K (kcal/mol): -1564.748912292
Atomization free energy at 298.15 K (kcal/mol): -1438.7595377991