Molecule SMILES: NC(=O)C1(CC#N)CN1
Rotational constants A, B, C (GHz): 2.36395, 1.45301, 1.0489
Dipole moment mu (Debye): 3.2724
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1130.6232
Zero-point vibrational energy (Hartree): 0.12486
Internal energy at 0 K (Hartree): -434.089959
Internal energy at 298.15 K (Hartree): -434.081169
Enthalpy at 298.15 K (Hartree): -434.080225
Free energy at 298.15 K (Hartree): -434.123923
Heat capacity at 298.15 K (cal/mol K): 32.136
Atomization energy at 0 K (kcal/mol): -1592.6341572341
Atomization energy at 298.15 K (kcal/mol): -1601.338334573
Atomization enthalpy at 298.15 K (kcal/mol): -1610.228254576
Atomization free energy at 298.15 K (kcal/mol): -1483.824096634