Molecule SMILES: C1C2C=CC3OC3C12
Rotational constants A, B, C (GHz): 3.36058, 2.65483, 1.81214
Dipole moment mu (Debye): 1.8709
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 748.2046
Zero-point vibrational energy (Hartree): 0.133122
Internal energy at 0 K (Hartree): -346.584834
Internal energy at 298.15 K (Hartree): -346.578892
Enthalpy at 298.15 K (Hartree): -346.577948
Free energy at 298.15 K (Hartree): -346.61455
Heat capacity at 298.15 K (cal/mol K): 24.567
Atomization energy at 0 K (kcal/mol): -1625.6668585031
Atomization energy at 298.15 K (kcal/mol): -1636.1594364921
Atomization enthalpy at 298.15 K (kcal/mol): -1645.049984004
Atomization free energy at 298.15 K (kcal/mol): -1517.5570979471