Molecule SMILES: C1C2CCC3CC=C1C23
Rotational constants A, B, C (GHz): 2.57166, 2.09434, 1.47912
Dipole moment mu (Debye): 0.5763
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 965.0028
Zero-point vibrational energy (Hartree): 0.186821
Internal energy at 0 K (Hartree): -349.94912
Internal energy at 298.15 K (Hartree): -349.942328
Enthalpy at 298.15 K (Hartree): -349.941384
Free energy at 298.15 K (Hartree): -349.979982
Heat capacity at 298.15 K (cal/mol K): 29.037
Atomization energy at 0 K (kcal/mol): -2086.402164064
Atomization energy at 298.15 K (kcal/mol): -2100.8053781411
Atomization enthalpy at 298.15 K (kcal/mol): -2112.660278169
Atomization free energy at 298.15 K (kcal/mol): -1943.3985105451