Molecule SMILES: NC(=O)CC1NC1C#N
Rotational constants A, B, C (GHz): 3.49508, 0.88582, 0.76541
Dipole moment mu (Debye): 1.9988
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1431.4979
Zero-point vibrational energy (Hartree): 0.124079
Internal energy at 0 K (Hartree): -434.086201
Internal energy at 298.15 K (Hartree): -434.07693
Enthalpy at 298.15 K (Hartree): -434.075986
Free energy at 298.15 K (Hartree): -434.121838
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1590.275978412
Atomization energy at 298.15 K (kcal/mol): -1598.678323922
Atomization enthalpy at 298.15 K (kcal/mol): -1607.568243925
Atomization free energy at 298.15 K (kcal/mol): -1482.515740369