Molecule SMILES: N#CCNC1C2CCC12
Rotational constants A, B, C (GHz): 2.96724, 1.2356, 1.0367
Dipole moment mu (Debye): 2.8558
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1196.712
Zero-point vibrational energy (Hartree): 0.160663
Internal energy at 0 K (Hartree): -382.035899
Internal energy at 298.15 K (Hartree): -382.027419
Enthalpy at 298.15 K (Hartree): -382.026475
Free energy at 298.15 K (Hartree): -382.069764
Heat capacity at 298.15 K (cal/mol K): 31.777
Atomization energy at 0 K (kcal/mol): -1843.648424887
Atomization energy at 298.15 K (kcal/mol): -1855.214043266
Atomization enthalpy at 298.15 K (kcal/mol): -1865.882951284
Atomization free energy at 298.15 K (kcal/mol): -1715.283928829