Molecule SMILES: C1NC1C1(CN1)C1CN1
Rotational constants A, B, C (GHz): 3.04699, 1.22989, 1.02905
Dipole moment mu (Debye): 2.8126
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1220.2272
Zero-point vibrational energy (Hartree): 0.173089
Internal energy at 0 K (Hartree): -399.237739
Internal energy at 298.15 K (Hartree): -399.229226
Enthalpy at 298.15 K (Hartree): -399.228282
Free energy at 298.15 K (Hartree): -399.271619
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1821.358050189
Atomization energy at 298.15 K (kcal/mol): -1833.790886006
Atomization enthalpy at 298.15 K (kcal/mol): -1845.052790029
Atomization free energy at 298.15 K (kcal/mol): -1686.009378961