Molecule SMILES: NC(C#N)C1CN1C=O
Rotational constants A, B, C (GHz): 3.0138, 0.98799, 0.77525
Dipole moment mu (Debye): 4.3816
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1394.9205
Zero-point vibrational energy (Hartree): 0.123558
Internal energy at 0 K (Hartree): -434.05569
Internal energy at 298.15 K (Hartree): -434.046456
Enthalpy at 298.15 K (Hartree): -434.045512
Free energy at 298.15 K (Hartree): -434.090555
Heat capacity at 298.15 K (cal/mol K): 32.163
Atomization energy at 0 K (kcal/mol): -1571.130051313
Atomization energy at 298.15 K (kcal/mol): -1579.555614656
Atomization enthalpy at 298.15 K (kcal/mol): -1588.445534659
Atomization free energy at 298.15 K (kcal/mol): -1462.885376322