Molecule SMILES: CC1C=CCCC2OC12
Rotational constants A, B, C (GHz): 2.3725, 1.68827, 1.15249
Dipole moment mu (Debye): 1.5451
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1136.5573
Zero-point vibrational energy (Hartree): 0.184235
Internal energy at 0 K (Hartree): -387.084557
Internal energy at 298.15 K (Hartree): -387.07623
Enthalpy at 298.15 K (Hartree): -387.075285
Free energy at 298.15 K (Hartree): -387.117609
Heat capacity at 298.15 K (cal/mol K): 32.589
Atomization energy at 0 K (kcal/mol): -2034.7142477341
Atomization energy at 298.15 K (kcal/mol): -2048.1536079871
Atomization enthalpy at 298.15 K (kcal/mol): -2060.007880506
Atomization free energy at 298.15 K (kcal/mol): -1892.8288152531