Molecule SMILES: CC(=NC)N(C=N)C=N
Rotational constants A, B, C (GHz): 2.2224, 1.30835, 0.88014
Dipole moment mu (Debye): 1.9251
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1345.9185
Zero-point vibrational energy (Hartree): 0.158116
Internal energy at 0 K (Hartree): -415.393831
Internal energy at 298.15 K (Hartree): -415.38361
Enthalpy at 298.15 K (Hartree): -415.382665
Free energy at 298.15 K (Hartree): -415.429514
Heat capacity at 298.15 K (cal/mol K): 35.726
Atomization energy at 0 K (kcal/mol): -1770.703013673
Atomization energy at 298.15 K (kcal/mol): -1781.174883865
Atomization enthalpy at 298.15 K (kcal/mol): -1791.843164374
Atomization free energy at 298.15 K (kcal/mol): -1642.863115139