Molecule SMILES: N#CCC12NC3C1NC23
Rotational constants A, B, C (GHz): 3.71776, 1.23925, 1.13462
Dipole moment mu (Debye): 3.8216
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1082.5009
Zero-point vibrational energy (Hartree): 0.125758
Internal energy at 0 K (Hartree): -396.824009
Internal energy at 298.15 K (Hartree): -396.81676
Enthalpy at 298.15 K (Hartree): -396.815816
Free energy at 298.15 K (Hartree): -396.856255
Heat capacity at 298.15 K (cal/mol K): 27.754
Atomization energy at 0 K (kcal/mol): -1562.423991447
Atomization energy at 298.15 K (kcal/mol): -1572.095787664
Atomization enthalpy at 298.15 K (kcal/mol): -1580.985707667
Atomization free energy at 298.15 K (kcal/mol): -1452.791894057