Molecule SMILES: NC1=C(NC=N1)C1CN1
Rotational constants A, B, C (GHz): 2.98775, 1.39655, 1.00462
Dipole moment mu (Debye): 1.6026
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1149.9301
Zero-point vibrational energy (Hartree): 0.139252
Internal energy at 0 K (Hartree): -414.192796
Internal energy at 298.15 K (Hartree): -414.184691
Enthalpy at 298.15 K (Hartree): -414.183746
Free energy at 298.15 K (Hartree): -414.225704
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1644.894361772
Atomization energy at 298.15 K (kcal/mol): -1654.91693552
Atomization enthalpy at 298.15 K (kcal/mol): -1664.399224019
Atomization free energy at 298.15 K (kcal/mol): -1528.684087535