Molecule SMILES: C1CN1c2c(non2)N
Rotational constants A, B, C (GHz): 3.06561, 1.46698, 1.04993
Dipole moment mu (Debye): 4.424
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1089.7391
Zero-point vibrational energy (Hartree): 0.113733
Internal energy at 0 K (Hartree): -450.052272
Internal energy at 298.15 K (Hartree): -450.044606
Enthalpy at 298.15 K (Hartree): -450.043662
Free energy at 298.15 K (Hartree): -450.084925
Heat capacity at 298.15 K (cal/mol K): 28.612
Atomization energy at 0 K (kcal/mol): -1420.381054207
Atomization energy at 298.15 K (kcal/mol): -1428.901371409
Atomization enthalpy at 298.15 K (kcal/mol): -1437.198295407
Atomization free energy at 298.15 K (kcal/mol): -1317.125703275