Molecule SMILES: CC(C#N)N1C=NC=N1
Rotational constants A, B, C (GHz): 3.41253, 1.26086, 1.0041
Dipole moment mu (Debye): 2.7982
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1139.0622
Zero-point vibrational energy (Hartree): 0.114489
Internal energy at 0 K (Hartree): -413.020779
Internal energy at 298.15 K (Hartree): -413.012817
Enthalpy at 298.15 K (Hartree): -413.011873
Free energy at 298.15 K (Hartree): -413.054295
Heat capacity at 298.15 K (cal/mol K): 28.13
Atomization energy at 0 K (kcal/mol): -1537.294766033
Atomization energy at 298.15 K (kcal/mol): -1545.62996808
Atomization enthalpy at 298.15 K (kcal/mol): -1553.926892078
Atomization free energy at 298.15 K (kcal/mol): -1434.8369790401