Molecule SMILES: CCC(C#N)(C#N)N
Rotational constants A, B, C (GHz): 2.48075, 1.77544, 1.39024
Dipole moment mu (Debye): 3.9476
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2957
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 953.569
Zero-point vibrational energy (Hartree): 0.117902
Internal energy at 0 K (Hartree): -358.857115
Internal energy at 298.15 K (Hartree): -358.848226
Enthalpy at 298.15 K (Hartree): -358.847282
Free energy at 298.15 K (Hartree): -358.890318
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1487.046355349
Atomization energy at 298.15 K (kcal/mol): -1494.799856553
Atomization enthalpy at 298.15 K (kcal/mol): -1503.09740806
Atomization free energy at 298.15 K (kcal/mol): -1387.141902477