Molecule SMILES: CC(C#N)C1=NC=NN1
Rotational constants A, B, C (GHz): 3.27428, 1.28802, 0.97196
Dipole moment mu (Debye): 1.8311
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1154.2336
Zero-point vibrational energy (Hartree): 0.114936
Internal energy at 0 K (Hartree): -413.032364
Internal energy at 298.15 K (Hartree): -413.024347
Enthalpy at 298.15 K (Hartree): -413.023403
Free energy at 298.15 K (Hartree): -413.065926
Heat capacity at 298.15 K (cal/mol K): 28.446
Atomization energy at 0 K (kcal/mol): -1544.564457798
Atomization energy at 298.15 K (kcal/mol): -1552.86514685
Atomization enthalpy at 298.15 K (kcal/mol): -1561.162070848
Atomization free energy at 298.15 K (kcal/mol): -1442.135536219