Molecule SMILES: C1C2CC1C1=CCCC21
Rotational constants A, B, C (GHz): 3.57305, 1.52247, 1.32642
Dipole moment mu (Debye): 0.5529
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1041.9723
Zero-point vibrational energy (Hartree): 0.187016
Internal energy at 0 K (Hartree): -349.945272
Internal energy at 298.15 K (Hartree): -349.93862
Enthalpy at 298.15 K (Hartree): -349.937676
Free energy at 298.15 K (Hartree): -349.975927
Heat capacity at 298.15 K (cal/mol K): 28.883
Atomization energy at 0 K (kcal/mol): -2083.987509432
Atomization energy at 298.15 K (kcal/mol): -2098.4785747691
Atomization enthalpy at 298.15 K (kcal/mol): -2110.333474797
Atomization free energy at 298.15 K (kcal/mol): -1940.8539615501