Molecule SMILES: CC1=CCOC1(C)CO
Rotational constants A, B, C (GHz): 2.15937, 1.50382, 1.17774
Dipole moment mu (Debye): 2.6246
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1171.6204
Zero-point vibrational energy (Hartree): 0.180999
Internal energy at 0 K (Hartree): -424.239437
Internal energy at 298.15 K (Hartree): -424.229715
Enthalpy at 298.15 K (Hartree): -424.228771
Free energy at 298.15 K (Hartree): -424.27373
Heat capacity at 298.15 K (cal/mol K): 36.328
Atomization energy at 0 K (kcal/mol): -1995.2269888911
Atomization energy at 298.15 K (kcal/mol): -2007.79034658
Atomization enthalpy at 298.15 K (kcal/mol): -2019.645246608
Atomization free energy at 298.15 K (kcal/mol): -1853.864271407