Molecule SMILES: C1CC23C=CC4C2OC134
Rotational constants A, B, C (GHz): 2.95864, 2.20287, 1.71448
Dipole moment mu (Debye): 1.6793
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 837.2808
Zero-point vibrational energy (Hartree): 0.136367
Internal energy at 0 K (Hartree): -384.552071
Internal energy at 298.15 K (Hartree): -384.545797
Enthalpy at 298.15 K (Hartree): -384.544853
Free energy at 298.15 K (Hartree): -384.58211
Heat capacity at 298.15 K (cal/mol K): 27.312
Atomization energy at 0 K (kcal/mol): -1701.2597301881
Atomization energy at 298.15 K (kcal/mol): -1712.4331554421
Atomization enthalpy at 298.15 K (kcal/mol): -1721.91607145
Atomization free energy at 298.15 K (kcal/mol): -1584.2255366341