Molecule SMILES: N#CC12CN(C1)C2
Rotational constants A, B, C (GHz): 6.58704, 2.02216, 2.02202
Dipole moment mu (Debye): 2.2787
Isotropic polarizability alpha (Bohr^3): 58.82
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 665.0279
Zero-point vibrational energy (Hartree): 0.104034
Internal energy at 0 K (Hartree): -303.428586
Internal energy at 298.15 K (Hartree): -303.423028
Enthalpy at 298.15 K (Hartree): -303.422084
Free energy at 298.15 K (Hartree): -303.457907
Heat capacity at 298.15 K (cal/mol K): 21.087
Atomization energy at 0 K (kcal/mol): -1270.935393294
Atomization energy at 298.15 K (kcal/mol): -1279.002021489
Atomization enthalpy at 298.15 K (kcal/mol): -1286.114208495
Atomization free energy at 298.15 K (kcal/mol): -1184.715656694