Molecule SMILES: C1CC2(C1)COCOC2
Rotational constants A, B, C (GHz): 3.27709, 1.29658, 1.16565
Dipole moment mu (Debye): 1.7406
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 1144.7291
Zero-point vibrational energy (Hartree): 0.184927
Internal energy at 0 K (Hartree): -424.21696
Internal energy at 298.15 K (Hartree): -424.209089
Enthalpy at 298.15 K (Hartree): -424.208145
Free energy at 298.15 K (Hartree): -424.249337
Heat capacity at 298.15 K (cal/mol K): 31.152
Atomization energy at 0 K (kcal/mol): -1981.122469098
Atomization energy at 298.15 K (kcal/mol): -1994.8473459461
Atomization enthalpy at 298.15 K (kcal/mol): -2006.7022459741
Atomization free energy at 298.15 K (kcal/mol): -1838.5574443701