Molecule SMILES: CC#CC(C#N)(C#N)N
Rotational constants A, B, C (GHz): 2.06672, 1.1142, 0.92445
Dipole moment mu (Debye): 6.0614
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1336.3788
Zero-point vibrational energy (Hartree): 0.098485
Internal energy at 0 K (Hartree): -395.698648
Internal energy at 298.15 K (Hartree): -395.688546
Enthalpy at 298.15 K (Hartree): -395.687602
Free energy at 298.15 K (Hartree): -395.735233
Heat capacity at 298.15 K (cal/mol K): 33.87
Atomization energy at 0 K (kcal/mol): -1484.101455612
Atomization energy at 298.15 K (kcal/mol): -1490.205863164
Atomization enthalpy at 298.15 K (kcal/mol): -1497.909791157
Atomization free energy at 298.15 K (kcal/mol): -1390.563081545