Molecule SMILES: CC1CC2OC2(C)CO1
Rotational constants A, B, C (GHz): 3.39951, 1.2431, 1.05665
Dipole moment mu (Debye): 2.4296
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1224.415
Zero-point vibrational energy (Hartree): 0.182101
Internal energy at 0 K (Hartree): -424.228717
Internal energy at 298.15 K (Hartree): -424.219917
Enthalpy at 298.15 K (Hartree): -424.218973
Free energy at 298.15 K (Hartree): -424.261734
Heat capacity at 298.15 K (cal/mol K): 34.153
Atomization energy at 0 K (kcal/mol): -1988.5000924111
Atomization energy at 298.15 K (kcal/mol): -2001.642013398
Atomization enthalpy at 298.15 K (kcal/mol): -2013.496913426
Atomization free energy at 298.15 K (kcal/mol): -1846.336673443