Molecule SMILES: C1CC23OC12CCC=C3
Rotational constants A, B, C (GHz): 2.89681, 1.72439, 1.39332
Dipole moment mu (Debye): 2.1997
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 995.6181
Zero-point vibrational energy (Hartree): 0.160875
Internal energy at 0 K (Hartree): -385.866105
Internal energy at 298.15 K (Hartree): -385.858719
Enthalpy at 298.15 K (Hartree): -385.857774
Free energy at 298.15 K (Hartree): -385.898054
Heat capacity at 298.15 K (cal/mol K): 29.766
Atomization energy at 0 K (kcal/mol): -1897.9762715801
Atomization energy at 298.15 K (kcal/mol): -1910.229012314
Atomization enthalpy at 298.15 K (kcal/mol): -1920.897292823
Atomization free energy at 298.15 K (kcal/mol): -1768.769658444