Molecule SMILES: OC1CC2(CC2)CC=C1
Rotational constants A, B, C (GHz): 2.75654, 1.33852, 1.04009
Dipole moment mu (Debye): 1.7113
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1210.9529
Zero-point vibrational energy (Hartree): 0.183915
Internal energy at 0 K (Hartree): -387.092573
Internal energy at 298.15 K (Hartree): -387.084253
Enthalpy at 298.15 K (Hartree): -387.083309
Free energy at 298.15 K (Hartree): -387.125131
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -2039.7443598781
Atomization energy at 298.15 K (kcal/mol): -2053.188112694
Atomization enthalpy at 298.15 K (kcal/mol): -2065.043012722
Atomization free energy at 298.15 K (kcal/mol): -1897.5489379511