Molecule SMILES: COC(C)C12CC1CO2
Rotational constants A, B, C (GHz): 2.56035, 1.36218, 1.07918
Dipole moment mu (Debye): 1.6082
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1213.8466
Zero-point vibrational energy (Hartree): 0.180729
Internal energy at 0 K (Hartree): -424.17212
Internal energy at 298.15 K (Hartree): -424.162658
Enthalpy at 298.15 K (Hartree): -424.161714
Free energy at 298.15 K (Hartree): -424.206754
Heat capacity at 298.15 K (cal/mol K): 35.023
Atomization energy at 0 K (kcal/mol): -1952.9849655381
Atomization energy at 298.15 K (kcal/mol): -1965.7114755671
Atomization enthalpy at 298.15 K (kcal/mol): -1977.566375595
Atomization free energy at 298.15 K (kcal/mol): -1811.836228623