Molecule SMILES: NC(=O)C1CC2CN12
Rotational constants A, B, C (GHz): 3.94849, 1.80751, 1.47568
Dipole moment mu (Debye): 2.265
Isotropic polarizability alpha (Bohr^3): 63.62
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 861.8171
Zero-point vibrational energy (Hartree): 0.131518
Internal energy at 0 K (Hartree): -379.905741
Internal energy at 298.15 K (Hartree): -379.898303
Enthalpy at 298.15 K (Hartree): -379.897359
Free energy at 298.15 K (Hartree): -379.937873
Heat capacity at 298.15 K (cal/mol K): 27.883
Atomization energy at 0 K (kcal/mol): -1529.487926564
Atomization energy at 298.15 K (kcal/mol): -1539.040496071
Atomization enthalpy at 298.15 K (kcal/mol): -1547.931043583
Atomization free energy at 298.15 K (kcal/mol): -1422.278013914