Molecule SMILES: CCc1cocc1C
Rotational constants A, B, C (GHz): 3.06529, 1.7863, 1.23453
Dipole moment mu (Debye): 1.0165
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1014.5941
Zero-point vibrational energy (Hartree): 0.153886
Internal energy at 0 K (Hartree): -347.844986
Internal energy at 298.15 K (Hartree): -347.836741
Enthalpy at 298.15 K (Hartree): -347.835797
Free energy at 298.15 K (Hartree): -347.877852
Heat capacity at 298.15 K (cal/mol K): 30.158
Atomization energy at 0 K (kcal/mol): -1788.571959957
Atomization energy at 298.15 K (kcal/mol): -1799.3964902071
Atomization enthalpy at 298.15 K (kcal/mol): -1809.473029729
Atomization free energy at 298.15 K (kcal/mol): -1669.0678909791