Molecule SMILES: CC1NC=NC1C#N
Rotational constants A, B, C (GHz): 3.57698, 1.90675, 1.39812
Dipole moment mu (Debye): 5.5928
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 868.313
Zero-point vibrational energy (Hartree): 0.120667
Internal energy at 0 K (Hartree): -358.867797
Internal energy at 298.15 K (Hartree): -358.860481
Enthalpy at 298.15 K (Hartree): -358.859537
Free energy at 298.15 K (Hartree): -358.899505
Heat capacity at 298.15 K (cal/mol K): 26.869
Atomization energy at 0 K (kcal/mol): -1493.749406487
Atomization energy at 298.15 K (kcal/mol): -1502.489979348
Atomization enthalpy at 298.15 K (kcal/mol): -1510.787530855
Atomization free energy at 298.15 K (kcal/mol): -1392.90682766