Molecule SMILES: NC1CC(N)C1(N)C#N
Rotational constants A, B, C (GHz): 1.81577, 1.64421, 1.14907
Dipole moment mu (Debye): 3.5355
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1155.1936
Zero-point vibrational energy (Hartree): 0.161018
Internal energy at 0 K (Hartree): -415.375257
Internal energy at 298.15 K (Hartree): -415.365643
Enthalpy at 298.15 K (Hartree): -415.364699
Free energy at 298.15 K (Hartree): -415.409435
Heat capacity at 298.15 K (cal/mol K): 36.117
Atomization energy at 0 K (kcal/mol): -1759.047661507
Atomization energy at 298.15 K (kcal/mol): -1769.900429662
Atomization enthalpy at 298.15 K (kcal/mol): -1780.56933768
Atomization free energy at 298.15 K (kcal/mol): -1630.263361928