Molecule SMILES: c1cn(c(=O)[nH]1)CC#N
Rotational constants A, B, C (GHz): 3.17839, 1.24846, 0.97547
Dipole moment mu (Debye): 4.5482
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1144.9662
Zero-point vibrational energy (Hartree): 0.102437
Internal energy at 0 K (Hartree): -432.929823
Internal energy at 298.15 K (Hartree): -432.921914
Enthalpy at 298.15 K (Hartree): -432.92097
Free energy at 298.15 K (Hartree): -432.963249
Heat capacity at 298.15 K (cal/mol K): 28.467
Atomization energy at 0 K (kcal/mol): -1492.489995924
Atomization energy at 298.15 K (kcal/mol): -1499.969903204
Atomization enthalpy at 298.15 K (kcal/mol): -1507.673831197
Atomization free energy at 298.15 K (kcal/mol): -1396.7132972541