Molecule SMILES: N#CC1NC2C3NC1C23
Rotational constants A, B, C (GHz): 3.84405, 1.45043, 1.28132
Dipole moment mu (Debye): 5.9811
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 977.3872
Zero-point vibrational energy (Hartree): 0.12761
Internal energy at 0 K (Hartree): -396.872776
Internal energy at 298.15 K (Hartree): -396.866063
Enthalpy at 298.15 K (Hartree): -396.865119
Free energy at 298.15 K (Hartree): -396.903934
Heat capacity at 298.15 K (cal/mol K): 26.955
Atomization energy at 0 K (kcal/mol): -1593.02572285
Atomization energy at 298.15 K (kcal/mol): -1603.033863891
Atomization enthalpy at 298.15 K (kcal/mol): -1611.923783894
Atomization free energy at 298.15 K (kcal/mol): -1482.710895668