Molecule SMILES: c1cncnc[nH]cn1
Rotational constants A, B, C (GHz): 2.23884, 2.13914, 1.2606
Dipole moment mu (Debye): 4.2362
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 966.164
Zero-point vibrational energy (Hartree): 0.115149
Internal energy at 0 K (Hartree): -412.985625
Internal energy at 298.15 K (Hartree): -412.978258
Enthalpy at 298.15 K (Hartree): -412.977314
Free energy at 298.15 K (Hartree): -413.017414
Heat capacity at 298.15 K (cal/mol K): 27.798
Atomization energy at 0 K (kcal/mol): -1515.235314647
Atomization energy at 298.15 K (kcal/mol): -1523.943884549
Atomization enthalpy at 298.15 K (kcal/mol): -1532.240808547
Atomization free energy at 298.15 K (kcal/mol): -1411.693819611