Molecule SMILES: CC1=CC2OC3C(C1)C23
Rotational constants A, B, C (GHz): 3.47022, 1.50015, 1.26354
Dipole moment mu (Debye): 1.8133
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1048.7827
Zero-point vibrational energy (Hartree): 0.160706
Internal energy at 0 K (Hartree): -385.863699
Internal energy at 298.15 K (Hartree): -385.856369
Enthalpy at 298.15 K (Hartree): -385.855425
Free energy at 298.15 K (Hartree): -385.895206
Heat capacity at 298.15 K (cal/mol K): 29.753
Atomization energy at 0 K (kcal/mol): -1896.466484926
Atomization energy at 298.15 K (kcal/mol): -1908.754366164
Atomization enthalpy at 298.15 K (kcal/mol): -1919.423274182
Atomization free energy at 298.15 K (kcal/mol): -1766.982512812