Molecule SMILES: N#CC12NC3C1CNC23
Rotational constants A, B, C (GHz): 2.79949, 1.70845, 1.36848
Dipole moment mu (Debye): 5.3126
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 954.4138
Zero-point vibrational energy (Hartree): 0.127812
Internal energy at 0 K (Hartree): -396.868056
Internal energy at 298.15 K (Hartree): -396.861359
Enthalpy at 298.15 K (Hartree): -396.860415
Free energy at 298.15 K (Hartree): -396.899157
Heat capacity at 298.15 K (cal/mol K): 26.762
Atomization energy at 0 K (kcal/mol): -1590.06388037
Atomization energy at 298.15 K (kcal/mol): -1600.082061555
Atomization enthalpy at 298.15 K (kcal/mol): -1608.971981558
Atomization free energy at 298.15 K (kcal/mol): -1479.713285175