Molecule SMILES: CC1=CC2COC2CC1
Rotational constants A, B, C (GHz): 2.96628, 1.39034, 1.13063
Dipole moment mu (Debye): 1.4767
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1165.9094
Zero-point vibrational energy (Hartree): 0.184453
Internal energy at 0 K (Hartree): -387.099238
Internal energy at 298.15 K (Hartree): -387.091087
Enthalpy at 298.15 K (Hartree): -387.090142
Free energy at 298.15 K (Hartree): -387.131909
Heat capacity at 298.15 K (cal/mol K): 31.891
Atomization energy at 0 K (kcal/mol): -2043.9267073631
Atomization energy at 298.15 K (kcal/mol): -2057.4765092001
Atomization enthalpy at 298.15 K (kcal/mol): -2069.330781719
Atomization free energy at 298.15 K (kcal/mol): -1901.8021939531