Molecule SMILES: CC12C=CCC1C1OC21
Rotational constants A, B, C (GHz): 2.25316, 2.10453, 1.54931
Dipole moment mu (Debye): 1.7016
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 952.4953
Zero-point vibrational energy (Hartree): 0.159879
Internal energy at 0 K (Hartree): -385.862634
Internal energy at 298.15 K (Hartree): -385.855205
Enthalpy at 298.15 K (Hartree): -385.854261
Free energy at 298.15 K (Hartree): -385.894007
Heat capacity at 298.15 K (cal/mol K): 30.277
Atomization energy at 0 K (kcal/mol): -1895.7981878411
Atomization energy at 298.15 K (kcal/mol): -1908.0239456881
Atomization enthalpy at 298.15 K (kcal/mol): -1918.692853706
Atomization free energy at 298.15 K (kcal/mol): -1766.2301295211