Molecule SMILES: CC1=CC2OC1C2(C)O
Rotational constants A, B, C (GHz): 2.84985, 1.50273, 1.30956
Dipole moment mu (Debye): 1.8173
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1067.6251
Zero-point vibrational energy (Hartree): 0.157231
Internal energy at 0 K (Hartree): -422.986169
Internal energy at 298.15 K (Hartree): -422.977444
Enthalpy at 298.15 K (Hartree): -422.9765
Free energy at 298.15 K (Hartree): -423.018889
Heat capacity at 298.15 K (cal/mol K): 33.948
Atomization energy at 0 K (kcal/mol): -1836.6416593931
Atomization energy at 298.15 K (kcal/mol): -1848.053538067
Atomization enthalpy at 298.15 K (kcal/mol): -1858.722446085
Atomization free energy at 298.15 K (kcal/mol): -1707.662832024