Molecule SMILES: N#CCC12NC1C1NC21
Rotational constants A, B, C (GHz): 3.78635, 1.14454, 1.04369
Dipole moment mu (Debye): 5.5185
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1148.6722
Zero-point vibrational energy (Hartree): 0.124413
Internal energy at 0 K (Hartree): -396.82434
Internal energy at 298.15 K (Hartree): -396.816736
Enthalpy at 298.15 K (Hartree): -396.815791
Free energy at 298.15 K (Hartree): -396.856979
Heat capacity at 298.15 K (cal/mol K): 29.209
Atomization energy at 0 K (kcal/mol): -1562.631696926
Atomization energy at 298.15 K (kcal/mol): -1572.080727448
Atomization enthalpy at 298.15 K (kcal/mol): -1580.970019942
Atomization free energy at 298.15 K (kcal/mol): -1453.246210573