Molecule SMILES: CNC(=O)C1OC1C#N
Rotational constants A, B, C (GHz): 2.3132, 1.31538, 1.07432
Dipole moment mu (Debye): 2.4841
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1160.9595
Zero-point vibrational energy (Hartree): 0.111478
Internal energy at 0 K (Hartree): -453.958493
Internal energy at 298.15 K (Hartree): -453.949377
Enthalpy at 298.15 K (Hartree): -453.948433
Free energy at 298.15 K (Hartree): -453.993404
Heat capacity at 298.15 K (cal/mol K): 31.178
Atomization energy at 0 K (kcal/mol): -1522.408997535
Atomization energy at 298.15 K (kcal/mol): -1530.020054196
Atomization enthalpy at 298.15 K (kcal/mol): -1538.316978194
Atomization free energy at 298.15 K (kcal/mol): -1420.930752091