Molecule SMILES: OC1CNC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.7206, 1.3642, 1.06421
Dipole moment mu (Debye): 4.9723
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1105.4684
Zero-point vibrational energy (Hartree): 0.112848
Internal energy at 0 K (Hartree): -453.956744
Internal energy at 298.15 K (Hartree): -453.948474
Enthalpy at 298.15 K (Hartree): -453.947529
Free energy at 298.15 K (Hartree): -453.990211
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1521.3114842941
Atomization energy at 298.15 K (kcal/mol): -1529.453413569
Atomization enthalpy at 298.15 K (kcal/mol): -1537.749710058
Atomization free energy at 298.15 K (kcal/mol): -1418.927115854