Molecule SMILES: CC1CC2OCC1(C)O2
Rotational constants A, B, C (GHz): 2.14214, 1.91445, 1.496
Dipole moment mu (Debye): 1.9147
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1018.8884
Zero-point vibrational energy (Hartree): 0.183742
Internal energy at 0 K (Hartree): -424.248816
Internal energy at 298.15 K (Hartree): -424.240618
Enthalpy at 298.15 K (Hartree): -424.239674
Free energy at 298.15 K (Hartree): -424.281132
Heat capacity at 298.15 K (cal/mol K): 32.679
Atomization energy at 0 K (kcal/mol): -2001.112395802
Atomization energy at 298.15 K (kcal/mol): -2014.632077207
Atomization enthalpy at 298.15 K (kcal/mol): -2026.486977235
Atomization free energy at 298.15 K (kcal/mol): -1858.509093025