Molecule SMILES: CC1CC1C1COC1
Rotational constants A, B, C (GHz): 4.33418, 1.22809, 1.06426
Dipole moment mu (Debye): 2.0429
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1159.8223
Zero-point vibrational energy (Hartree): 0.177228
Internal energy at 0 K (Hartree): -348.968893
Internal energy at 298.15 K (Hartree): -348.960533
Enthalpy at 298.15 K (Hartree): -348.959589
Free energy at 298.15 K (Hartree): -349.002451
Heat capacity at 298.15 K (cal/mol K): 30.566
Atomization energy at 0 K (kcal/mol): -1865.982097706
Atomization energy at 298.15 K (kcal/mol): -1878.5115699091
Atomization enthalpy at 298.15 K (kcal/mol): -1889.774101441
Atomization free energy at 298.15 K (kcal/mol): -1733.5413031841