Molecule SMILES: N#CC1NCC11CO1
Rotational constants A, B, C (GHz): 3.1877, 1.92646, 1.36646
Dipole moment mu (Debye): 3.7364
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 876.954
Zero-point vibrational energy (Hartree): 0.107537
Internal energy at 0 K (Hartree): -378.67762
Internal energy at 298.15 K (Hartree): -378.670543
Enthalpy at 298.15 K (Hartree): -378.669598
Free energy at 298.15 K (Hartree): -378.709194
Heat capacity at 298.15 K (cal/mol K): 25.854
Atomization energy at 0 K (kcal/mol): -1386.682565889
Atomization energy at 298.15 K (kcal/mol): -1394.684560657
Atomization enthalpy at 298.15 K (kcal/mol): -1402.38848865
Atomization free energy at 298.15 K (kcal/mol): -1292.493464989