Molecule SMILES: CN1C(C#N)C(N)C1=O
Rotational constants A, B, C (GHz): 2.13646, 1.61714, 1.04874
Dipole moment mu (Debye): 2.6664
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1131.5089
Zero-point vibrational energy (Hartree): 0.124231
Internal energy at 0 K (Hartree): -434.088851
Internal energy at 298.15 K (Hartree): -434.079523
Enthalpy at 298.15 K (Hartree): -434.078579
Free energy at 298.15 K (Hartree): -434.123435
Heat capacity at 298.15 K (cal/mol K): 32.303
Atomization energy at 0 K (kcal/mol): -1591.938877262
Atomization energy at 298.15 K (kcal/mol): -1600.305454759
Atomization enthalpy at 298.15 K (kcal/mol): -1609.195374762
Atomization free energy at 298.15 K (kcal/mol): -1483.517872242