Molecule SMILES: CC(=NC)NC(=N)C#N
Rotational constants A, B, C (GHz): 3.79948, 0.84752, 0.69887
Dipole moment mu (Debye): 2.8994
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1562.2516
Zero-point vibrational energy (Hartree): 0.134623
Internal energy at 0 K (Hartree): -414.207402
Internal energy at 298.15 K (Hartree): -414.197291
Enthalpy at 298.15 K (Hartree): -414.196347
Free energy at 298.15 K (Hartree): -414.243966
Heat capacity at 298.15 K (cal/mol K): 34.612
Atomization energy at 0 K (kcal/mol): -1654.059758226
Atomization energy at 298.15 K (kcal/mol): -1662.82354892
Atomization enthalpy at 298.15 K (kcal/mol): -1672.306464928
Atomization free energy at 298.15 K (kcal/mol): -1540.143656893