Molecule SMILES: N#CC1NC2C3NC3C12
Rotational constants A, B, C (GHz): 3.07887, 1.62837, 1.34596
Dipole moment mu (Debye): 5.7464
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 956.8935
Zero-point vibrational energy (Hartree): 0.126301
Internal energy at 0 K (Hartree): -396.844655
Internal energy at 298.15 K (Hartree): -396.837672
Enthalpy at 298.15 K (Hartree): -396.836728
Free energy at 298.15 K (Hartree): -396.876075
Heat capacity at 298.15 K (cal/mol K): 27.715
Atomization energy at 0 K (kcal/mol): -1575.379542261
Atomization energy at 298.15 K (kcal/mol): -1585.218255872
Atomization enthalpy at 298.15 K (kcal/mol): -1594.108175875
Atomization free energy at 298.15 K (kcal/mol): -1465.229122437