Molecule SMILES: N#CC1NCC11CC1
Rotational constants A, B, C (GHz): 3.06139, 1.94363, 1.37217
Dipole moment mu (Debye): 4.6592
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 908.7011
Zero-point vibrational energy (Hartree): 0.131609
Internal energy at 0 K (Hartree): -342.753921
Internal energy at 298.15 K (Hartree): -342.746581
Enthalpy at 298.15 K (Hartree): -342.745637
Free energy at 298.15 K (Hartree): -342.785657
Heat capacity at 298.15 K (cal/mol K): 27.461
Atomization energy at 0 K (kcal/mol): -1570.895362947
Atomization energy at 298.15 K (kcal/mol): -1580.510055845
Atomization enthalpy at 298.15 K (kcal/mol): -1589.400603357
Atomization free energy at 298.15 K (kcal/mol): -1463.692980405