Molecule SMILES: OC1C(CC#N)NC1=O
Rotational constants A, B, C (GHz): 3.21847, 1.059, 0.87239
Dipole moment mu (Debye): 2.6116
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1263.2004
Zero-point vibrational energy (Hartree): 0.111993
Internal energy at 0 K (Hartree): -453.972336
Internal energy at 298.15 K (Hartree): -453.963477
Enthalpy at 298.15 K (Hartree): -453.962533
Free energy at 298.15 K (Hartree): -454.006837
Heat capacity at 298.15 K (cal/mol K): 31.035
Atomization energy at 0 K (kcal/mol): -1531.095604622
Atomization energy at 298.15 K (kcal/mol): -1538.867931096
Atomization enthalpy at 298.15 K (kcal/mol): -1547.164855094
Atomization free energy at 298.15 K (kcal/mol): -1429.3600804881