Molecule SMILES: CC1CC(C)OCO1
Rotational constants A, B, C (GHz): 3.47851, 1.64185, 1.20098
Dipole moment mu (Debye): 1.7742
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3492
Electronic spatial extent r2 (Bohr^2): 1050.499
Zero-point vibrational energy (Hartree): 0.177643
Internal energy at 0 K (Hartree): -386.159636
Internal energy at 298.15 K (Hartree): -386.151556
Enthalpy at 298.15 K (Hartree): -386.150612
Free energy at 298.15 K (Hartree): -386.191656
Heat capacity at 298.15 K (cal/mol K): 31.051
Atomization energy at 0 K (kcal/mol): -1848.99919413
Atomization energy at 298.15 K (kcal/mol): -1861.7037413441
Atomization enthalpy at 298.15 K (kcal/mol): -1872.966272876
Atomization free energy at 298.15 K (kcal/mol): -1715.3372670941