Molecule SMILES: CC1CCC=C2CCC12
Rotational constants A, B, C (GHz): 2.42039, 1.64092, 1.20093
Dipole moment mu (Debye): 0.2643
Isotropic polarizability alpha (Bohr^3): 91.55
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1147.1606
Zero-point vibrational energy (Hartree): 0.208306
Internal energy at 0 K (Hartree): -351.1643
Internal energy at 298.15 K (Hartree): -351.156037
Enthalpy at 298.15 K (Hartree): -351.155093
Free energy at 298.15 K (Hartree): -351.196573
Heat capacity at 298.15 K (cal/mol K): 33.7
Atomization energy at 0 K (kcal/mol): -2221.0869307701
Atomization energy at 298.15 K (kcal/mol): -2236.3441845961
Atomization enthalpy at 298.15 K (kcal/mol): -2249.385076634
Atomization free energy at 298.15 K (kcal/mol): -2065.5977306781