Molecule SMILES: C(C#N)C(CC#N)N
Rotational constants A, B, C (GHz): 6.44641, 0.92076, 0.8591
Dipole moment mu (Debye): 4.0784
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1258.141
Zero-point vibrational energy (Hartree): 0.118904
Internal energy at 0 K (Hartree): -358.86718
Internal energy at 298.15 K (Hartree): -358.858535
Enthalpy at 298.15 K (Hartree): -358.857591
Free energy at 298.15 K (Hartree): -358.900917
Heat capacity at 298.15 K (cal/mol K): 30.024
Atomization energy at 0 K (kcal/mol): -1493.362233434
Atomization energy at 298.15 K (kcal/mol): -1501.268846834
Atomization enthalpy at 298.15 K (kcal/mol): -1509.566398341
Atomization free energy at 298.15 K (kcal/mol): -1393.792870368