Molecule SMILES: CC1(C)CC1OC1CC1
Rotational constants A, B, C (GHz): 3.87817, 0.86106, 0.8257
Dipole moment mu (Debye): 0.9016
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1544.6223
Zero-point vibrational energy (Hartree): 0.203298
Internal energy at 0 K (Hartree): -388.257321
Internal energy at 298.15 K (Hartree): -388.247257
Enthalpy at 298.15 K (Hartree): -388.246313
Free energy at 298.15 K (Hartree): -388.292641
Heat capacity at 298.15 K (cal/mol K): 37.959
Atomization energy at 0 K (kcal/mol): -2142.782592696
Atomization energy at 298.15 K (kcal/mol): -2156.9090753041
Atomization enthalpy at 298.15 K (kcal/mol): -2169.949967342
Atomization free energy at 298.15 K (kcal/mol): -1988.9493888551