Molecule SMILES: CNc1ncn(n1)C
Rotational constants A, B, C (GHz): 6.7668, 1.31733, 1.12543
Dipole moment mu (Debye): 1.9283
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1058.0209
Zero-point vibrational energy (Hartree): 0.132545
Internal energy at 0 K (Hartree): -376.126867
Internal energy at 298.15 K (Hartree): -376.118825
Enthalpy at 298.15 K (Hartree): -376.117881
Free energy at 298.15 K (Hartree): -376.159596
Heat capacity at 298.15 K (cal/mol K): 28.028
Atomization energy at 0 K (kcal/mol): -1507.371371859
Atomization energy at 298.15 K (kcal/mol): -1516.544298421
Atomization enthalpy at 298.15 K (kcal/mol): -1525.434845933
Atomization free energy at 298.15 K (kcal/mol): -1400.175891916