Molecule SMILES: CC1CC2(C)COC12
Rotational constants A, B, C (GHz): 3.39674, 1.87434, 1.49379
Dipole moment mu (Debye): 1.7694
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 939.1463
Zero-point vibrational energy (Hartree): 0.176844
Internal energy at 0 K (Hartree): -348.9808
Internal energy at 298.15 K (Hartree): -348.972759
Enthalpy at 298.15 K (Hartree): -348.971815
Free energy at 298.15 K (Hartree): -349.012874
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1873.453847369
Atomization energy at 298.15 K (kcal/mol): -1886.1834949431
Atomization enthalpy at 298.15 K (kcal/mol): -1897.446026475
Atomization free energy at 298.15 K (kcal/mol): -1740.0818294911