Molecule SMILES: CCCCC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.68578, 0.83067, 0.70215
Dipole moment mu (Debye): 1.8939
Isotropic polarizability alpha (Bohr^3): 89.14
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1706.8974
Zero-point vibrational energy (Hartree): 0.192149
Internal energy at 0 K (Hartree): -367.158781
Internal energy at 298.15 K (Hartree): -367.148363
Enthalpy at 298.15 K (Hartree): -367.147419
Free energy at 298.15 K (Hartree): -367.194811
Heat capacity at 298.15 K (cal/mol K): 38.276
Atomization energy at 0 K (kcal/mol): -2069.019537255
Atomization energy at 298.15 K (kcal/mol): -2082.0353289331
Atomization enthalpy at 298.15 K (kcal/mol): -2094.483224966
Atomization free energy at 298.15 K (kcal/mol): -1922.2652624431