Molecule SMILES: C#CCCC12CC1CC2
Rotational constants A, B, C (GHz): 4.98104, 0.75105, 0.71832
Dipole moment mu (Debye): 0.7238
Isotropic polarizability alpha (Bohr^3): 89.46
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1625.4114
Zero-point vibrational energy (Hartree): 0.181733
Internal energy at 0 K (Hartree): -349.897018
Internal energy at 298.15 K (Hartree): -349.887846
Enthalpy at 298.15 K (Hartree): -349.886902
Free energy at 298.15 K (Hartree): -349.931476
Heat capacity at 298.15 K (cal/mol K): 34.91
Atomization energy at 0 K (kcal/mol): -2053.707690146
Atomization energy at 298.15 K (kcal/mol): -2066.6174328031
Atomization enthalpy at 298.15 K (kcal/mol): -2078.472332831
Atomization free energy at 298.15 K (kcal/mol): -1912.960558991