Molecule SMILES: CC12C=CC3OCC1C23
Rotational constants A, B, C (GHz): 3.11455, 1.75783, 1.44907
Dipole moment mu (Debye): 1.6755
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 962.0877
Zero-point vibrational energy (Hartree): 0.161506
Internal energy at 0 K (Hartree): -385.887024
Internal energy at 298.15 K (Hartree): -385.879956
Enthalpy at 298.15 K (Hartree): -385.879012
Free energy at 298.15 K (Hartree): -385.917984
Heat capacity at 298.15 K (cal/mol K): 29.333
Atomization energy at 0 K (kcal/mol): -1911.103132351
Atomization energy at 298.15 K (kcal/mol): -1923.5554209471
Atomization enthalpy at 298.15 K (kcal/mol): -1934.224328965
Atomization free energy at 298.15 K (kcal/mol): -1781.275912814