Molecule SMILES: N#CC12C3CN1CC2N3
Rotational constants A, B, C (GHz): 2.96509, 1.53922, 1.51866
Dipole moment mu (Debye): 3.6946
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 942.313
Zero-point vibrational energy (Hartree): 0.127169
Internal energy at 0 K (Hartree): -396.857194
Internal energy at 298.15 K (Hartree): -396.850471
Enthalpy at 298.15 K (Hartree): -396.849527
Free energy at 298.15 K (Hartree): -396.888246
Heat capacity at 298.15 K (cal/mol K): 26.873
Atomization energy at 0 K (kcal/mol): -1583.247877612
Atomization energy at 298.15 K (kcal/mol): -1593.2497435631
Atomization enthalpy at 298.15 K (kcal/mol): -1602.139663566
Atomization free energy at 298.15 K (kcal/mol): -1472.866534476