Molecule SMILES: NC(CC#C)C#N
Rotational constants A, B, C (GHz): 6.89864, 1.43128, 1.24299
Dipole moment mu (Debye): 2.3425
Isotropic polarizability alpha (Bohr^3): 60.22
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 901.0198
Zero-point vibrational energy (Hartree): 0.100805
Internal energy at 0 K (Hartree): -303.468081
Internal energy at 298.15 K (Hartree): -303.460314
Enthalpy at 298.15 K (Hartree): -303.45937
Free energy at 298.15 K (Hartree): -303.500018
Heat capacity at 298.15 K (cal/mol K): 27.234
Atomization energy at 0 K (kcal/mol): -1295.718861249
Atomization energy at 298.15 K (kcal/mol): -1302.399322063
Atomization enthalpy at 298.15 K (kcal/mol): -1309.511509069
Atomization free energy at 298.15 K (kcal/mol): -1211.140688193