Molecule SMILES: CC1OC1(C)C1CC1
Rotational constants A, B, C (GHz): 3.83083, 1.49662, 1.26757
Dipole moment mu (Debye): 1.7252
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3506
Electronic spatial extent r2 (Bohr^2): 1050.5975
Zero-point vibrational energy (Hartree): 0.175302
Internal energy at 0 K (Hartree): -348.984457
Internal energy at 298.15 K (Hartree): -348.97564
Enthalpy at 298.15 K (Hartree): -348.974696
Free energy at 298.15 K (Hartree): -349.017505
Heat capacity at 298.15 K (cal/mol K): 32.988
Atomization energy at 0 K (kcal/mol): -1875.7486477821
Atomization energy at 298.15 K (kcal/mol): -1887.991348372
Atomization enthalpy at 298.15 K (kcal/mol): -1899.253879904
Atomization free energy at 298.15 K (kcal/mol): -1742.98782367