Molecule SMILES: CCOC(C)C1CC1
Rotational constants A, B, C (GHz): 2.9326, 1.34296, 1.04672
Dipole moment mu (Debye): 1.0755
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1236.7156
Zero-point vibrational energy (Hartree): 0.198619
Internal energy at 0 K (Hartree): -350.192401
Internal energy at 298.15 K (Hartree): -350.182736
Enthalpy at 298.15 K (Hartree): -350.181791
Free energy at 298.15 K (Hartree): -350.227372
Heat capacity at 298.15 K (cal/mol K): 35.009
Atomization energy at 0 K (kcal/mol): -2005.8927593641
Atomization energy at 298.15 K (kcal/mol): -2019.38043781
Atomization enthalpy at 298.15 K (kcal/mol): -2031.828333843
Atomization free energy at 298.15 K (kcal/mol): -1860.967673287