Molecule SMILES: CC1CC11CCCC=C1
Rotational constants A, B, C (GHz): 3.18797, 1.16304, 1.01758
Dipole moment mu (Debye): 0.3328
Isotropic polarizability alpha (Bohr^3): 93.41
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1303.219
Zero-point vibrational energy (Hartree): 0.207439
Internal energy at 0 K (Hartree): -351.170597
Internal energy at 298.15 K (Hartree): -351.16184
Enthalpy at 298.15 K (Hartree): -351.160896
Free energy at 298.15 K (Hartree): -351.203716
Heat capacity at 298.15 K (cal/mol K): 34.865
Atomization energy at 0 K (kcal/mol): -2225.038354943
Atomization energy at 298.15 K (kcal/mol): -2239.9856193231
Atomization enthalpy at 298.15 K (kcal/mol): -2253.026511361
Atomization free energy at 298.15 K (kcal/mol): -2070.080027465