Molecule SMILES: CC(C#N)C1=NNC=N1
Rotational constants A, B, C (GHz): 3.251, 1.16538, 1.04446
Dipole moment mu (Debye): 5.5465
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1162.5096
Zero-point vibrational energy (Hartree): 0.114828
Internal energy at 0 K (Hartree): -413.030873
Internal energy at 298.15 K (Hartree): -413.022799
Enthalpy at 298.15 K (Hartree): -413.021855
Free energy at 298.15 K (Hartree): -413.065255
Heat capacity at 298.15 K (cal/mol K): 28.551
Atomization energy at 0 K (kcal/mol): -1543.628841879
Atomization energy at 298.15 K (kcal/mol): -1551.8937629181
Atomization enthalpy at 298.15 K (kcal/mol): -1560.190686916
Atomization free energy at 298.15 K (kcal/mol): -1441.71447768