Molecule SMILES: CCCC1(CN1)C#CC
Rotational constants A, B, C (GHz): 1.81491, 1.03216, 0.71739
Dipole moment mu (Debye): 1.4535
Isotropic polarizability alpha (Bohr^3): 92.41
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1688.0791
Zero-point vibrational energy (Hartree): 0.192111
Internal energy at 0 K (Hartree): -367.170325
Internal energy at 298.15 K (Hartree): -367.159378
Enthalpy at 298.15 K (Hartree): -367.158433
Free energy at 298.15 K (Hartree): -367.208672
Heat capacity at 298.15 K (cal/mol K): 38.431
Atomization energy at 0 K (kcal/mol): -2076.263501151
Atomization energy at 298.15 K (kcal/mol): -2088.9473405681
Atomization enthalpy at 298.15 K (kcal/mol): -2101.394609092
Atomization free energy at 298.15 K (kcal/mol): -1930.963164692