Molecule SMILES: CC1OCC2(C)CC1C2
Rotational constants A, B, C (GHz): 3.04326, 1.38824, 1.23861
Dipole moment mu (Debye): 1.3361
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1150.7224
Zero-point vibrational energy (Hartree): 0.206661
Internal energy at 0 K (Hartree): -388.293134
Internal energy at 298.15 K (Hartree): -388.28442
Enthalpy at 298.15 K (Hartree): -388.283475
Free energy at 298.15 K (Hartree): -388.32596
Heat capacity at 298.15 K (cal/mol K): 34.842
Atomization energy at 0 K (kcal/mol): -2165.2555725131
Atomization energy at 298.15 K (kcal/mol): -2180.229192271
Atomization enthalpy at 298.15 K (kcal/mol): -2193.2694568
Atomization free energy at 298.15 K (kcal/mol): -2009.857361226