Molecule SMILES: CN1CCNC(C1)C#N
Rotational constants A, B, C (GHz): 2.91265, 1.16741, 0.87952
Dipole moment mu (Debye): 4.5187
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1321.4577
Zero-point vibrational energy (Hartree): 0.173271
Internal energy at 0 K (Hartree): -399.331335
Internal energy at 298.15 K (Hartree): -399.322708
Enthalpy at 298.15 K (Hartree): -399.321764
Free energy at 298.15 K (Hartree): -399.36447
Heat capacity at 298.15 K (cal/mol K): 32.865
Atomization energy at 0 K (kcal/mol): -1880.090382553
Atomization energy at 298.15 K (kcal/mol): -1892.451682344
Atomization enthalpy at 298.15 K (kcal/mol): -1903.713586367
Atomization free energy at 298.15 K (kcal/mol): -1744.27421712