Molecule SMILES: C1C(=O)N(C=N1)CC#N
Rotational constants A, B, C (GHz): 3.06909, 1.23953, 0.96773
Dipole moment mu (Debye): 2.7325
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1158.6538
Zero-point vibrational energy (Hartree): 0.101939
Internal energy at 0 K (Hartree): -432.91859
Internal energy at 298.15 K (Hartree): -432.910743
Enthalpy at 298.15 K (Hartree): -432.909799
Free energy at 298.15 K (Hartree): -432.952184
Heat capacity at 298.15 K (cal/mol K): 27.59
Atomization energy at 0 K (kcal/mol): -1485.441187327
Atomization energy at 298.15 K (kcal/mol): -1492.960000165
Atomization enthalpy at 298.15 K (kcal/mol): -1500.663928158
Atomization free energy at 298.15 K (kcal/mol): -1389.769910169