Molecule SMILES: C1C(CN1)(C#N)NC=O
Rotational constants A, B, C (GHz): 2.1294, 1.58609, 1.15856
Dipole moment mu (Debye): 5.0078
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1088.1874
Zero-point vibrational energy (Hartree): 0.124671
Internal energy at 0 K (Hartree): -434.066894
Internal energy at 298.15 K (Hartree): -434.058182
Enthalpy at 298.15 K (Hartree): -434.057238
Free energy at 298.15 K (Hartree): -434.100789
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1578.160662149
Atomization energy at 298.15 K (kcal/mol): -1586.91378519
Atomization enthalpy at 298.15 K (kcal/mol): -1595.803705193
Atomization free energy at 298.15 K (kcal/mol): -1469.307303428