Molecule SMILES: OC12CCC3=CCC1C23
Rotational constants A, B, C (GHz): 2.61169, 1.98929, 1.38635
Dipole moment mu (Debye): 1.5771
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 965.2648
Zero-point vibrational energy (Hartree): 0.161187
Internal energy at 0 K (Hartree): -385.849846
Internal energy at 298.15 K (Hartree): -385.842726
Enthalpy at 298.15 K (Hartree): -385.841782
Free energy at 298.15 K (Hartree): -385.88075
Heat capacity at 298.15 K (cal/mol K): 30.03
Atomization energy at 0 K (kcal/mol): -1887.7736027491
Atomization energy at 298.15 K (kcal/mol): -1900.1932608771
Atomization enthalpy at 298.15 K (kcal/mol): -1910.862168895
Atomization free energy at 298.15 K (kcal/mol): -1757.911242708