Molecule SMILES: CC(C#N)C1=CC=NN1
Rotational constants A, B, C (GHz): 3.23152, 1.23667, 0.96511
Dipole moment mu (Debye): 3.7024
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1189.1076
Zero-point vibrational energy (Hartree): 0.1263
Internal energy at 0 K (Hartree): -396.967825
Internal energy at 298.15 K (Hartree): -396.959578
Enthalpy at 298.15 K (Hartree): -396.958634
Free energy at 298.15 K (Hartree): -397.001962
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1652.669825791
Atomization energy at 298.15 K (kcal/mol): -1661.7153680261
Atomization enthalpy at 298.15 K (kcal/mol): -1670.605288029
Atomization free energy at 298.15 K (kcal/mol): -1544.22434792