Molecule SMILES: CC12OC1C=CC21CO1
Rotational constants A, B, C (GHz): 2.51802, 1.93344, 1.34447
Dipole moment mu (Debye): 0.5615
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 970.7563
Zero-point vibrational energy (Hartree): 0.134975
Internal energy at 0 K (Hartree): -421.79453
Internal energy at 298.15 K (Hartree): -421.786821
Enthalpy at 298.15 K (Hartree): -421.785877
Free energy at 298.15 K (Hartree): -421.826405
Heat capacity at 298.15 K (cal/mol K): 30.167
Atomization energy at 0 K (kcal/mol): -1716.7290820561
Atomization energy at 298.15 K (kcal/mol): -1727.0014043861
Atomization enthalpy at 298.15 K (kcal/mol): -1736.484320394
Atomization free energy at 298.15 K (kcal/mol): -1600.5909713541