Molecule SMILES: CC1=CCOCC1(C)O
Rotational constants A, B, C (GHz): 2.20595, 1.66622, 1.19568
Dipole moment mu (Debye): 1.6982
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1133.3526
Zero-point vibrational energy (Hartree): 0.181858
Internal energy at 0 K (Hartree): -424.240208
Internal energy at 298.15 K (Hartree): -424.231004
Enthalpy at 298.15 K (Hartree): -424.230059
Free energy at 298.15 K (Hartree): -424.273394
Heat capacity at 298.15 K (cal/mol K): 35.892
Atomization energy at 0 K (kcal/mol): -1995.7107983301
Atomization energy at 298.15 K (kcal/mol): -2008.599205681
Atomization enthalpy at 298.15 K (kcal/mol): -2020.4534782
Atomization free energy at 298.15 K (kcal/mol): -1853.653428383