Molecule SMILES: C1CC2(CC2)C=C1
Rotational constants A, B, C (GHz): 5.52406, 2.28332, 1.90741
Dipole moment mu (Debye): 0.156
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 725.5603
Zero-point vibrational energy (Hartree): 0.15001
Internal energy at 0 K (Hartree): -272.584377
Internal energy at 298.15 K (Hartree): -272.578022
Enthalpy at 298.15 K (Hartree): -272.577078
Free energy at 298.15 K (Hartree): -272.614577
Heat capacity at 298.15 K (cal/mol K): 24.898
Atomization energy at 0 K (kcal/mol): -1665.561370687
Atomization energy at 298.15 K (kcal/mol): -1676.683340203
Atomization enthalpy at 298.15 K (kcal/mol): -1686.167511229
Atomization free energy at 298.15 K (kcal/mol): -1553.767504792