Molecule SMILES: N#CCN1CC2CC12
Rotational constants A, B, C (GHz): 6.14118, 1.2597, 1.16121
Dipole moment mu (Debye): 4.4896
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1018.5607
Zero-point vibrational energy (Hartree): 0.13124
Internal energy at 0 K (Hartree): -342.742038
Internal energy at 298.15 K (Hartree): -342.73485
Enthalpy at 298.15 K (Hartree): -342.733906
Free energy at 298.15 K (Hartree): -342.773913
Heat capacity at 298.15 K (cal/mol K): 26.756
Atomization energy at 0 K (kcal/mol): -1563.4386735
Atomization energy at 298.15 K (kcal/mol): -1573.148747766
Atomization enthalpy at 298.15 K (kcal/mol): -1582.039295278
Atomization free energy at 298.15 K (kcal/mol): -1456.323514709