Molecule SMILES: N#CC1CC2(NC12)C#N
Rotational constants A, B, C (GHz): 5.89448, 0.96077, 0.90456
Dipole moment mu (Debye): 2.2724
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1215.0862
Zero-point vibrational energy (Hartree): 0.102124
Internal energy at 0 K (Hartree): -395.706908
Internal energy at 298.15 K (Hartree): -395.699279
Enthalpy at 298.15 K (Hartree): -395.698335
Free energy at 298.15 K (Hartree): -395.73937
Heat capacity at 298.15 K (cal/mol K): 28.01
Atomization energy at 0 K (kcal/mol): -1489.284679952
Atomization energy at 298.15 K (kcal/mol): -1496.940917261
Atomization enthalpy at 298.15 K (kcal/mol): -1504.644845254
Atomization free energy at 298.15 K (kcal/mol): -1393.159086278