Molecule SMILES: N#CC1NC2CN3C2C13
Rotational constants A, B, C (GHz): 3.28049, 1.55602, 1.46428
Dipole moment mu (Debye): 5.2516
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 929.5406
Zero-point vibrational energy (Hartree): 0.127702
Internal energy at 0 K (Hartree): -396.880146
Internal energy at 298.15 K (Hartree): -396.873496
Enthalpy at 298.15 K (Hartree): -396.872552
Free energy at 298.15 K (Hartree): -396.911229
Heat capacity at 298.15 K (cal/mol K): 26.554
Atomization energy at 0 K (kcal/mol): -1597.65046418
Atomization energy at 298.15 K (kcal/mol): -1607.698138288
Atomization enthalpy at 298.15 K (kcal/mol): -1616.588058291
Atomization free energy at 298.15 K (kcal/mol): -1487.288573823