Molecule SMILES: NCC1(CCCN1)C#N
Rotational constants A, B, C (GHz): 2.33508, 1.37135, 1.1649
Dipole moment mu (Debye): 4.1769
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1173.973
Zero-point vibrational energy (Hartree): 0.173527
Internal energy at 0 K (Hartree): -399.338085
Internal energy at 298.15 K (Hartree): -399.328908
Enthalpy at 298.15 K (Hartree): -399.327964
Free energy at 298.15 K (Hartree): -399.372456
Heat capacity at 298.15 K (cal/mol K): 34.051
Atomization energy at 0 K (kcal/mol): -1884.326068303
Atomization energy at 298.15 K (kcal/mol): -1896.3422381441
Atomization enthalpy at 298.15 K (kcal/mol): -1907.604142167
Atomization free energy at 298.15 K (kcal/mol): -1749.285503994