Molecule SMILES: C1CN(C=N1)C=O
Rotational constants A, B, C (GHz): 7.10696, 2.03428, 1.61336
Dipole moment mu (Debye): 3.6279
Isotropic polarizability alpha (Bohr^3): 57.52
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 722.7492
Zero-point vibrational energy (Hartree): 0.103796
Internal energy at 0 K (Hartree): -340.671263
Internal energy at 298.15 K (Hartree): -340.664995
Enthalpy at 298.15 K (Hartree): -340.664051
Free energy at 298.15 K (Hartree): -340.70193
Heat capacity at 298.15 K (cal/mol K): 21.516
Atomization energy at 0 K (kcal/mol): -1286.541542124
Atomization energy at 298.15 K (kcal/mol): -1294.16201142
Atomization enthalpy at 298.15 K (kcal/mol): -1301.274198426
Atomization free energy at 298.15 K (kcal/mol): -1200.910408966