Molecule SMILES: N#CC12NC3CNC1C23
Rotational constants A, B, C (GHz): 4.19762, 1.34307, 1.21397
Dipole moment mu (Debye): 5.294
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1017.8124
Zero-point vibrational energy (Hartree): 0.127557
Internal energy at 0 K (Hartree): -396.880645
Internal energy at 298.15 K (Hartree): -396.87382
Enthalpy at 298.15 K (Hartree): -396.872876
Free energy at 298.15 K (Hartree): -396.911802
Heat capacity at 298.15 K (cal/mol K): 27.308
Atomization energy at 0 K (kcal/mol): -1597.963591171
Atomization energy at 298.15 K (kcal/mol): -1607.9014512041
Atomization enthalpy at 298.15 K (kcal/mol): -1616.791371207
Atomization free energy at 298.15 K (kcal/mol): -1487.64813648