Molecule SMILES: N#CC12NC3C1NC23
Rotational constants A, B, C (GHz): 4.26765, 2.0274, 1.63545
Dipole moment mu (Debye): 5.1809
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 762.3216
Zero-point vibrational energy (Hartree): 0.097419
Internal energy at 0 K (Hartree): -357.528444
Internal energy at 298.15 K (Hartree): -357.522555
Enthalpy at 298.15 K (Hartree): -357.521611
Free energy at 298.15 K (Hartree): -357.558449
Heat capacity at 298.15 K (cal/mol K): 22.864
Atomization energy at 0 K (kcal/mol): -1281.144964724
Atomization energy at 298.15 K (kcal/mol): -1289.00388744
Atomization enthalpy at 298.15 K (kcal/mol): -1296.115446937
Atomization free energy at 298.15 K (kcal/mol): -1192.604699842