Molecule SMILES: N#CC1CCN1
Rotational constants A, B, C (GHz): 8.19482, 2.68797, 2.48393
Dipole moment mu (Debye): 3.0536
Isotropic polarizability alpha (Bohr^3): 50.2
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 538.446
Zero-point vibrational energy (Hartree): 0.098381
Internal energy at 0 K (Hartree): -265.398572
Internal energy at 298.15 K (Hartree): -265.392993
Enthalpy at 298.15 K (Hartree): -265.392048
Free energy at 298.15 K (Hartree): -265.427692
Heat capacity at 298.15 K (cal/mol K): 19.583
Atomization energy at 0 K (kcal/mol): -1155.949389116
Atomization energy at 298.15 K (kcal/mol): -1163.113659369
Atomization enthalpy at 298.15 K (kcal/mol): -1169.63285037
Atomization free energy at 298.15 K (kcal/mol): -1078.730641612