Molecule SMILES: NC1(CC(C1)C#C)C#N
Rotational constants A, B, C (GHz): 3.49059, 0.97857, 0.87339
Dipole moment mu (Debye): 2.7337
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1329.181
Zero-point vibrational energy (Hartree): 0.135528
Internal energy at 0 K (Hartree): -380.834964
Internal energy at 298.15 K (Hartree): -380.826035
Enthalpy at 298.15 K (Hartree): -380.825091
Free energy at 298.15 K (Hartree): -380.868569
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1717.902523886
Atomization energy at 298.15 K (kcal/mol): -1727.4092852361
Atomization enthalpy at 298.15 K (kcal/mol): -1736.892201244
Atomization free energy at 298.15 K (kcal/mol): -1602.74583726