Molecule SMILES: CC1OC1(C)CC1CC1
Rotational constants A, B, C (GHz): 4.15902, 0.84151, 0.78042
Dipole moment mu (Debye): 1.6134
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1578.1175
Zero-point vibrational energy (Hartree): 0.203527
Internal energy at 0 K (Hartree): -388.270716
Internal energy at 298.15 K (Hartree): -388.260481
Enthalpy at 298.15 K (Hartree): -388.259537
Free energy at 298.15 K (Hartree): -388.306273
Heat capacity at 298.15 K (cal/mol K): 37.926
Atomization energy at 0 K (kcal/mol): -2151.188075751
Atomization energy at 298.15 K (kcal/mol): -2165.2072543201
Atomization enthalpy at 298.15 K (kcal/mol): -2178.248146358
Atomization free energy at 298.15 K (kcal/mol): -1997.503591543