Molecule SMILES: CCNC(C#N)C#N
Rotational constants A, B, C (GHz): 2.81786, 1.33641, 0.95574
Dipole moment mu (Debye): 4.1855
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1183.2381
Zero-point vibrational energy (Hartree): 0.118268
Internal energy at 0 K (Hartree): -358.847995
Internal energy at 298.15 K (Hartree): -358.8392
Enthalpy at 298.15 K (Hartree): -358.838256
Free energy at 298.15 K (Hartree): -358.882015
Heat capacity at 298.15 K (cal/mol K): 29.954
Atomization energy at 0 K (kcal/mol): -1481.3234732691
Atomization energy at 298.15 K (kcal/mol): -1489.135960319
Atomization enthalpy at 298.15 K (kcal/mol): -1497.433511826
Atomization free energy at 298.15 K (kcal/mol): -1381.9316952501