Molecule SMILES: CC1=CC2COC3C2C13
Rotational constants A, B, C (GHz): 3.06697, 1.62378, 1.46783
Dipole moment mu (Debye): 1.2238
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 988.3443
Zero-point vibrational energy (Hartree): 0.161496
Internal energy at 0 K (Hartree): -385.88775
Internal energy at 298.15 K (Hartree): -385.880673
Enthalpy at 298.15 K (Hartree): -385.879728
Free energy at 298.15 K (Hartree): -385.918948
Heat capacity at 298.15 K (cal/mol K): 29.041
Atomization energy at 0 K (kcal/mol): -1911.558703885
Atomization energy at 298.15 K (kcal/mol): -1924.0053449001
Atomization enthalpy at 298.15 K (kcal/mol): -1934.673625409
Atomization free energy at 298.15 K (kcal/mol): -1781.8808314901