Molecule SMILES: N#CC1C2NCC3C2N13
Rotational constants A, B, C (GHz): 2.96506, 1.71776, 1.52871
Dipole moment mu (Debye): 5.2285
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 904.5471
Zero-point vibrational energy (Hartree): 0.127733
Internal energy at 0 K (Hartree): -396.883215
Internal energy at 298.15 K (Hartree): -396.876513
Enthalpy at 298.15 K (Hartree): -396.875569
Free energy at 298.15 K (Hartree): -396.914268
Heat capacity at 298.15 K (cal/mol K): 26.636
Atomization energy at 0 K (kcal/mol): -1599.576289301
Atomization energy at 298.15 K (kcal/mol): -1609.591332941
Atomization enthalpy at 298.15 K (kcal/mol): -1618.481252944
Atomization free energy at 298.15 K (kcal/mol): -1489.195573674