Molecule SMILES: CC1(C)CC2OC12
Rotational constants A, B, C (GHz): 4.3198, 2.50673, 2.2171
Dipole moment mu (Debye): 1.8126
Isotropic polarizability alpha (Bohr^3): 63.3
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 689.5641
Zero-point vibrational energy (Hartree): 0.147343
Internal energy at 0 K (Hartree): -309.686348
Internal energy at 298.15 K (Hartree): -309.679417
Enthalpy at 298.15 K (Hartree): -309.678472
Free energy at 298.15 K (Hartree): -309.716532
Heat capacity at 298.15 K (cal/mol K): 27.007
Atomization energy at 0 K (kcal/mol): -1592.873238163
Atomization energy at 298.15 K (kcal/mol): -1603.6331349861
Atomization enthalpy at 298.15 K (kcal/mol): -1613.116678503
Atomization free energy at 298.15 K (kcal/mol): -1480.813308452