Molecule SMILES: NC1=NC2(CC2N1)C#N
Rotational constants A, B, C (GHz): 3.59361, 1.27747, 1.07038
Dipole moment mu (Debye): 6.5328
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1097.7823
Zero-point vibrational energy (Hartree): 0.1149
Internal energy at 0 K (Hartree): -413.003484
Internal energy at 298.15 K (Hartree): -412.99593
Enthalpy at 298.15 K (Hartree): -412.994986
Free energy at 298.15 K (Hartree): -413.035273
Heat capacity at 298.15 K (cal/mol K): 29.623
Atomization energy at 0 K (kcal/mol): -1526.441997878
Atomization energy at 298.15 K (kcal/mol): -1535.033223597
Atomization enthalpy at 298.15 K (kcal/mol): -1543.330147595
Atomization free energy at 298.15 K (kcal/mol): -1422.900502842