Molecule SMILES: N#CC12CN(C1)CC2
Rotational constants A, B, C (GHz): 4.69959, 1.68634, 1.53635
Dipole moment mu (Debye): 3.111
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 847.2237
Zero-point vibrational energy (Hartree): 0.134035
Internal energy at 0 K (Hartree): -342.76587
Internal energy at 298.15 K (Hartree): -342.759567
Enthalpy at 298.15 K (Hartree): -342.758623
Free energy at 298.15 K (Hartree): -342.796172
Heat capacity at 298.15 K (cal/mol K): 25.04
Atomization energy at 0 K (kcal/mol): -1578.393467988
Atomization energy at 298.15 K (kcal/mol): -1588.658887719
Atomization enthalpy at 298.15 K (kcal/mol): -1597.549435231
Atomization free energy at 298.15 K (kcal/mol): -1470.29123754