Molecule SMILES: NC1CC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.63401, 1.91074, 1.32416
Dipole moment mu (Debye): 4.1654
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 928.0102
Zero-point vibrational energy (Hartree): 0.106054
Internal energy at 0 K (Hartree): -341.541597
Internal energy at 298.15 K (Hartree): -341.53342
Enthalpy at 298.15 K (Hartree): -341.532476
Free energy at 298.15 K (Hartree): -341.57388
Heat capacity at 298.15 K (cal/mol K): 30.108
Atomization energy at 0 K (kcal/mol): -1438.002761945
Atomization energy at 298.15 K (kcal/mol): -1445.315124322
Atomization enthalpy at 298.15 K (kcal/mol): -1453.019679824
Atomization free energy at 298.15 K (kcal/mol): -1344.514588598