Molecule SMILES: N#CC12CC1NC=N2
Rotational constants A, B, C (GHz): 4.69498, 1.80315, 1.54608
Dipole moment mu (Debye): 6.0465
Isotropic polarizability alpha (Bohr^3): 63.16
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 797.8189
Zero-point vibrational energy (Hartree): 0.097484
Internal energy at 0 K (Hartree): -357.647203
Internal energy at 298.15 K (Hartree): -357.640827
Enthalpy at 298.15 K (Hartree): -357.639883
Free energy at 298.15 K (Hartree): -357.677541
Heat capacity at 298.15 K (cal/mol K): 24.411
Atomization energy at 0 K (kcal/mol): -1355.667306055
Atomization energy at 298.15 K (kcal/mol): -1363.220631888
Atomization enthalpy at 298.15 K (kcal/mol): -1370.332191385
Atomization free energy at 298.15 K (kcal/mol): -1267.33600167