Molecule SMILES: CC(NCC#N)C#N
Rotational constants A, B, C (GHz): 4.64265, 0.95429, 0.8253
Dipole moment mu (Debye): 5.0082
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1304.0706
Zero-point vibrational energy (Hartree): 0.118197
Internal energy at 0 K (Hartree): -358.851993
Internal energy at 298.15 K (Hartree): -358.84321
Enthalpy at 298.15 K (Hartree): -358.842266
Free energy at 298.15 K (Hartree): -358.886238
Heat capacity at 298.15 K (cal/mol K): 29.953
Atomization energy at 0 K (kcal/mol): -1483.832254251
Atomization energy at 298.15 K (kcal/mol): -1491.652271409
Atomization enthalpy at 298.15 K (kcal/mol): -1499.949822916
Atomization free energy at 298.15 K (kcal/mol): -1384.581665757