Molecule SMILES: CNC1C(C#C)C1C#N
Rotational constants A, B, C (GHz): 1.92041, 1.4789, 1.15296
Dipole moment mu (Debye): 3.9321
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1162.1169
Zero-point vibrational energy (Hartree): 0.134537
Internal energy at 0 K (Hartree): -380.822631
Internal energy at 298.15 K (Hartree): -380.813196
Enthalpy at 298.15 K (Hartree): -380.812252
Free energy at 298.15 K (Hartree): -380.857065
Heat capacity at 298.15 K (cal/mol K): 34.109
Atomization energy at 0 K (kcal/mol): -1710.163455389
Atomization energy at 298.15 K (kcal/mol): -1719.3526971851
Atomization enthalpy at 298.15 K (kcal/mol): -1728.835613193
Atomization free energy at 298.15 K (kcal/mol): -1595.526973724