Molecule SMILES: NC1(CC1C#C)C#N
Rotational constants A, B, C (GHz): 4.3846, 1.31653, 1.25999
Dipole moment mu (Debye): 2.7765
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 981.0519
Zero-point vibrational energy (Hartree): 0.106168
Internal energy at 0 K (Hartree): -341.543169
Internal energy at 298.15 K (Hartree): -341.535071
Enthalpy at 298.15 K (Hartree): -341.534127
Free energy at 298.15 K (Hartree): -341.575391
Heat capacity at 298.15 K (cal/mol K): 29.864
Atomization energy at 0 K (kcal/mol): -1438.989206093
Atomization energy at 298.15 K (kcal/mol): -1446.3511416811
Atomization enthalpy at 298.15 K (kcal/mol): -1454.055697183
Atomization free energy at 298.15 K (kcal/mol): -1345.462754697