Molecule SMILES: NC(C#N)C#CC#N
Rotational constants A, B, C (GHz): 4.80578, 0.92498, 0.80003
Dipole moment mu (Debye): 3.9041
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2948
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1293.4249
Zero-point vibrational energy (Hartree): 0.072245
Internal energy at 0 K (Hartree): -356.420061
Internal energy at 298.15 K (Hartree): -356.412079
Enthalpy at 298.15 K (Hartree): -356.411134
Free energy at 298.15 K (Hartree): -356.453094
Heat capacity at 298.15 K (cal/mol K): 27.063
Atomization energy at 0 K (kcal/mol): -1213.476276691
Atomization energy at 298.15 K (kcal/mol): -1218.244717582
Atomization enthalpy at 298.15 K (kcal/mol): -1224.16965756
Atomization free energy at 298.15 K (kcal/mol): -1140.207070833