Molecule SMILES: CC1(NCCC1N)C#N
Rotational constants A, B, C (GHz): 2.13085, 1.61908, 1.30231
Dipole moment mu (Debye): 3.5219
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1091.3972
Zero-point vibrational energy (Hartree): 0.172651
Internal energy at 0 K (Hartree): -399.3422
Internal energy at 298.15 K (Hartree): -399.332882
Enthalpy at 298.15 K (Hartree): -399.331938
Free energy at 298.15 K (Hartree): -399.376038
Heat capacity at 298.15 K (cal/mol K): 35.025
Atomization energy at 0 K (kcal/mol): -1886.908267838
Atomization energy at 298.15 K (kcal/mol): -1898.83595891
Atomization enthalpy at 298.15 K (kcal/mol): -1910.097862933
Atomization free energy at 298.15 K (kcal/mol): -1751.533241232