Molecule SMILES: NC(CC#N)(C#C)C#N
Rotational constants A, B, C (GHz): 2.45141, 1.24649, 1.03251
Dipole moment mu (Debye): 6.6505
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1165.2566
Zero-point vibrational energy (Hartree): 0.09875
Internal energy at 0 K (Hartree): -395.698317
Internal energy at 298.15 K (Hartree): -395.688818
Enthalpy at 298.15 K (Hartree): -395.687874
Free energy at 298.15 K (Hartree): -395.732738
Heat capacity at 298.15 K (cal/mol K): 33.542
Atomization energy at 0 K (kcal/mol): -1483.893750133
Atomization energy at 298.15 K (kcal/mol): -1490.3765456121
Atomization enthalpy at 298.15 K (kcal/mol): -1498.080473605
Atomization free energy at 298.15 K (kcal/mol): -1388.99744659