Molecule SMILES: CNCc1ncnnn1
Rotational constants A, B, C (GHz): 5.31964, 0.93398, 0.80647
Dipole moment mu (Debye): 3.399
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1429
Electronic spatial extent r2 (Bohr^2): 1380.9182
Zero-point vibrational energy (Hartree): 0.12464
Internal energy at 0 K (Hartree): -430.208867
Internal energy at 298.15 K (Hartree): -430.200574
Enthalpy at 298.15 K (Hartree): -430.19963
Free energy at 298.15 K (Hartree): -430.242675
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1506.374887567
Atomization energy at 298.15 K (kcal/mol): -1515.39030937
Atomization enthalpy at 298.15 K (kcal/mol): -1524.280229373
Atomization free energy at 298.15 K (kcal/mol): -1397.106745397