Molecule SMILES: CC12C=CC3OC1C23
Rotational constants A, B, C (GHz): 3.89046, 2.42707, 1.87378
Dipole moment mu (Debye): 1.6113
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 745.7651
Zero-point vibrational energy (Hartree): 0.131073
Internal energy at 0 K (Hartree): -346.559053
Internal energy at 298.15 K (Hartree): -346.552791
Enthalpy at 298.15 K (Hartree): -346.551846
Free energy at 298.15 K (Hartree): -346.588924
Heat capacity at 298.15 K (cal/mol K): 25.72
Atomization energy at 0 K (kcal/mol): -1609.4890489741
Atomization energy at 298.15 K (kcal/mol): -1619.7808240831
Atomization enthalpy at 298.15 K (kcal/mol): -1628.670744086
Atomization free energy at 298.15 K (kcal/mol): -1501.4765523131