Molecule SMILES: CC1=CC23COC2C1C3
Rotational constants A, B, C (GHz): 3.22987, 1.50604, 1.3589
Dipole moment mu (Debye): 1.7979
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1032.1884
Zero-point vibrational energy (Hartree): 0.159384
Internal energy at 0 K (Hartree): -385.765426
Internal energy at 298.15 K (Hartree): -385.75805
Enthalpy at 298.15 K (Hartree): -385.757106
Free energy at 298.15 K (Hartree): -385.796803
Heat capacity at 298.15 K (cal/mol K): 30.316
Atomization energy at 0 K (kcal/mol): -1834.799292969
Atomization energy at 298.15 K (kcal/mol): -1847.0583087931
Atomization enthalpy at 298.15 K (kcal/mol): -1857.727216811
Atomization free energy at 298.15 K (kcal/mol): -1705.2337446851