Molecule SMILES: C1C(CN1)(C#N)C(=O)N
Rotational constants A, B, C (GHz): 2.01234, 1.81591, 1.11837
Dipole moment mu (Debye): 0.6839
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1078.1597
Zero-point vibrational energy (Hartree): 0.124845
Internal energy at 0 K (Hartree): -434.082799
Internal energy at 298.15 K (Hartree): -434.073778
Enthalpy at 298.15 K (Hartree): -434.072834
Free energy at 298.15 K (Hartree): -434.118461
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -1588.141192794
Atomization energy at 298.15 K (kcal/mol): -1596.700415554
Atomization enthalpy at 298.15 K (kcal/mol): -1605.590335557
Atomization free energy at 298.15 K (kcal/mol): -1480.396642476