Molecule SMILES: CC1=CC2OC3CC2C13
Rotational constants A, B, C (GHz): 3.44879, 1.59223, 1.42956
Dipole moment mu (Debye): 1.573
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 987.7074
Zero-point vibrational energy (Hartree): 0.161589
Internal energy at 0 K (Hartree): -385.876751
Internal energy at 298.15 K (Hartree): -385.869902
Enthalpy at 298.15 K (Hartree): -385.868957
Free energy at 298.15 K (Hartree): -385.907658
Heat capacity at 298.15 K (cal/mol K): 28.696
Atomization energy at 0 K (kcal/mol): -1904.6567323941
Atomization energy at 298.15 K (kcal/mol): -1917.2464454611
Atomization enthalpy at 298.15 K (kcal/mol): -1927.91472597
Atomization free energy at 298.15 K (kcal/mol): -1774.7962548801