Molecule SMILES: CCCOC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.69478, 0.75544, 0.73786
Dipole moment mu (Debye): 0.9542
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1683.2565
Zero-point vibrational energy (Hartree): 0.205742
Internal energy at 0 K (Hartree): -388.243732
Internal energy at 298.15 K (Hartree): -388.234489
Enthalpy at 298.15 K (Hartree): -388.233545
Free energy at 298.15 K (Hartree): -388.278628
Heat capacity at 298.15 K (cal/mol K): 34.937
Atomization energy at 0 K (kcal/mol): -2134.2553728951
Atomization energy at 298.15 K (kcal/mol): -2148.897040392
Atomization enthalpy at 298.15 K (kcal/mol): -2161.93793243
Atomization free energy at 298.15 K (kcal/mol): -1980.156105238