Molecule SMILES: N#CC1CCCN1
Rotational constants A, B, C (GHz): 4.81963, 2.13943, 1.9252
Dipole moment mu (Debye): 3.1752
Isotropic polarizability alpha (Bohr^3): 60.32
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 712.6219
Zero-point vibrational energy (Hartree): 0.12819
Internal energy at 0 K (Hartree): -304.715963
Internal energy at 298.15 K (Hartree): -304.709372
Enthalpy at 298.15 K (Hartree): -304.708428
Free energy at 298.15 K (Hartree): -304.747329
Heat capacity at 298.15 K (cal/mol K): 23.59
Atomization energy at 0 K (kcal/mol): -1450.924427273
Atomization energy at 298.15 K (kcal/mol): -1460.119944159
Atomization enthalpy at 298.15 K (kcal/mol): -1468.418123175
Atomization free energy at 298.15 K (kcal/mol): -1352.616984806