Molecule SMILES: N#CC12CN(C1)CCN2
Rotational constants A, B, C (GHz): 3.49489, 1.394, 1.19095
Dipole moment mu (Debye): 4.0542
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1055.6297
Zero-point vibrational energy (Hartree): 0.151244
Internal energy at 0 K (Hartree): -398.095488
Internal energy at 298.15 K (Hartree): -398.088125
Enthalpy at 298.15 K (Hartree): -398.08718
Free energy at 298.15 K (Hartree): -398.127096
Heat capacity at 298.15 K (cal/mol K): 29.375
Atomization energy at 0 K (kcal/mol): -1732.436887344
Atomization energy at 298.15 K (kcal/mol): -1743.814253023
Atomization enthalpy at 298.15 K (kcal/mol): -1753.889537527
Atomization free energy at 298.15 K (kcal/mol): -1609.03347744