Molecule SMILES: CC1OC2CCCC=C12
Rotational constants A, B, C (GHz): 3.09872, 1.35155, 1.05394
Dipole moment mu (Debye): 1.6814
Isotropic polarizability alpha (Bohr^3): 85.0
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1205.6462
Zero-point vibrational energy (Hartree): 0.184136
Internal energy at 0 K (Hartree): -387.090338
Internal energy at 298.15 K (Hartree): -387.082162
Enthalpy at 298.15 K (Hartree): -387.081218
Free energy at 298.15 K (Hartree): -387.122853
Heat capacity at 298.15 K (cal/mol K): 32.282
Atomization energy at 0 K (kcal/mol): -2038.341877263
Atomization energy at 298.15 K (kcal/mol): -2051.875991375
Atomization enthalpy at 298.15 K (kcal/mol): -2063.730891403
Atomization free energy at 298.15 K (kcal/mol): -1896.119472449