Molecule SMILES: CC1=C(C)C(O)COC1
Rotational constants A, B, C (GHz): 2.00428, 1.69674, 0.97999
Dipole moment mu (Debye): 0.3678
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1242.8404
Zero-point vibrational energy (Hartree): 0.181513
Internal energy at 0 K (Hartree): -424.235321
Internal energy at 298.15 K (Hartree): -424.225565
Enthalpy at 298.15 K (Hartree): -424.224621
Free energy at 298.15 K (Hartree): -424.269726
Heat capacity at 298.15 K (cal/mol K): 36.161
Atomization energy at 0 K (kcal/mol): -1992.6441618471
Atomization energy at 298.15 K (kcal/mol): -2005.1861842301
Atomization enthalpy at 298.15 K (kcal/mol): -2017.0410842581
Atomization free energy at 298.15 K (kcal/mol): -1851.351725371