Molecule SMILES: c1n[nH]c(=O)n1CC#N
Rotational constants A, B, C (GHz): 3.21574, 1.25046, 0.97669
Dipole moment mu (Debye): 2.8265
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1125.838
Zero-point vibrational energy (Hartree): 0.091147
Internal energy at 0 K (Hartree): -448.970036
Internal energy at 298.15 K (Hartree): -448.962343
Enthalpy at 298.15 K (Hartree): -448.961399
Free energy at 298.15 K (Hartree): -449.003418
Heat capacity at 298.15 K (cal/mol K): 27.008
Atomization energy at 0 K (kcal/mol): -1369.119843997
Atomization energy at 298.15 K (kcal/mol): -1375.846112968
Atomization enthalpy at 298.15 K (kcal/mol): -1382.957044956
Atomization free energy at 298.15 K (kcal/mol): -1279.692908898