Molecule SMILES: Cc1ncncn1
Rotational constants A, B, C (GHz): 6.2471, 2.77153, 1.94282
Dipole moment mu (Debye): 0.7915
Isotropic polarizability alpha (Bohr^3): 56.17
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 626.0342
Zero-point vibrational energy (Hartree): 0.092318
Internal energy at 0 K (Hartree): -319.615129
Internal energy at 298.15 K (Hartree): -319.609177
Enthalpy at 298.15 K (Hartree): -319.608233
Free energy at 298.15 K (Hartree): -319.646346
Heat capacity at 298.15 K (cal/mol K): 20.349
Atomization energy at 0 K (kcal/mol): -1239.388633337
Atomization energy at 298.15 K (kcal/mol): -1246.318842733
Atomization enthalpy at 298.15 K (kcal/mol): -1252.838033734
Atomization free energy at 298.15 K (kcal/mol): -1160.736027768