Molecule SMILES: CC1OC11CCC(C)C1
Rotational constants A, B, C (GHz): 3.81189, 0.97776, 0.88105
Dipole moment mu (Debye): 1.6858
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1440.8913
Zero-point vibrational energy (Hartree): 0.205336
Internal energy at 0 K (Hartree): -388.304052
Internal energy at 298.15 K (Hartree): -388.294613
Enthalpy at 298.15 K (Hartree): -388.293669
Free energy at 298.15 K (Hartree): -388.338372
Heat capacity at 298.15 K (cal/mol K): 36.174
Atomization energy at 0 K (kcal/mol): -2172.1067157751
Atomization energy at 298.15 K (kcal/mol): -2186.6253915081
Atomization enthalpy at 298.15 K (kcal/mol): -2199.666283546
Atomization free energy at 298.15 K (kcal/mol): -2017.646002934