Molecule SMILES: N#CC1CN2N=NC=C12
Rotational constants A, B, C (GHz): 4.3945, 1.22159, 1.04184
Dipole moment mu (Debye): 3.7064
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1071.273
Zero-point vibrational energy (Hartree): 0.091666
Internal energy at 0 K (Hartree): -411.751761
Internal energy at 298.15 K (Hartree): -411.744947
Enthalpy at 298.15 K (Hartree): -411.744003
Free energy at 298.15 K (Hartree): -411.783591
Heat capacity at 298.15 K (cal/mol K): 24.676
Atomization energy at 0 K (kcal/mol): -1368.826169785
Atomization energy at 298.15 K (kcal/mol): -1376.104646676
Atomization enthalpy at 298.15 K (kcal/mol): -1383.215578664
Atomization free energy at 298.15 K (kcal/mol): -1278.68136439