Molecule SMILES: CC12OC3C1C=CC23
Rotational constants A, B, C (GHz): 3.58145, 2.39753, 2.02366
Dipole moment mu (Debye): 1.7042
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 736.5806
Zero-point vibrational energy (Hartree): 0.130521
Internal energy at 0 K (Hartree): -346.534735
Internal energy at 298.15 K (Hartree): -346.528433
Enthalpy at 298.15 K (Hartree): -346.527488
Free energy at 298.15 K (Hartree): -346.564667
Heat capacity at 298.15 K (cal/mol K): 25.856
Atomization energy at 0 K (kcal/mol): -1594.229285112
Atomization energy at 298.15 K (kcal/mol): -1604.495959861
Atomization enthalpy at 298.15 K (kcal/mol): -1613.385879864
Atomization free energy at 298.15 K (kcal/mol): -1486.2550665