Molecule SMILES: OC1CC2C=CCC12
Rotational constants A, B, C (GHz): 3.13743, 2.24541, 1.82012
Dipole moment mu (Debye): 1.4971
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 806.7944
Zero-point vibrational energy (Hartree): 0.156073
Internal energy at 0 K (Hartree): -347.802474
Internal energy at 298.15 K (Hartree): -347.795732
Enthalpy at 298.15 K (Hartree): -347.794788
Free energy at 298.15 K (Hartree): -347.833196
Heat capacity at 298.15 K (cal/mol K): 27.277
Atomization energy at 0 K (kcal/mol): -1761.8952973491
Atomization energy at 298.15 K (kcal/mol): -1773.6629736261
Atomization enthalpy at 298.15 K (kcal/mol): -1783.739513148
Atomization free energy at 298.15 K (kcal/mol): -1641.045849075