Molecule SMILES: NC1=NCCC1(N)C#N
Rotational constants A, B, C (GHz): 2.07598, 1.64053, 1.38512
Dipole moment mu (Debye): 4.4891
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1035.558
Zero-point vibrational energy (Hartree): 0.138035
Internal energy at 0 K (Hartree): -414.214775
Internal energy at 298.15 K (Hartree): -414.206123
Enthalpy at 298.15 K (Hartree): -414.205179
Free energy at 298.15 K (Hartree): -414.247734
Heat capacity at 298.15 K (cal/mol K): 32.903
Atomization energy at 0 K (kcal/mol): -1658.686382083
Atomization energy at 298.15 K (kcal/mol): -1668.365708408
Atomization enthalpy at 298.15 K (kcal/mol): -1677.848624416
Atomization free energy at 298.15 K (kcal/mol): -1542.508110805