Molecule SMILES: CC1CC11OCC1(C)C
Rotational constants A, B, C (GHz): 2.54278, 1.26151, 1.22325
Dipole moment mu (Debye): 1.6431
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1229.5974
Zero-point vibrational energy (Hartree): 0.20333
Internal energy at 0 K (Hartree): -388.270195
Internal energy at 298.15 K (Hartree): -388.260134
Enthalpy at 298.15 K (Hartree): -388.25919
Free energy at 298.15 K (Hartree): -388.304969
Heat capacity at 298.15 K (cal/mol K): 38.059
Atomization energy at 0 K (kcal/mol): -2150.8611435621
Atomization energy at 298.15 K (kcal/mol): -2164.9895086971
Atomization enthalpy at 298.15 K (kcal/mol): -2178.030400735
Atomization free energy at 298.15 K (kcal/mol): -1996.6853198071