Molecule SMILES: NC(=O)C1CNC1C#N
Rotational constants A, B, C (GHz): 2.09301, 1.61534, 1.15615
Dipole moment mu (Debye): 5.24
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1081.147
Zero-point vibrational energy (Hartree): 0.125872
Internal energy at 0 K (Hartree): -434.082962
Internal energy at 298.15 K (Hartree): -434.074545
Enthalpy at 298.15 K (Hartree): -434.073601
Free energy at 298.15 K (Hartree): -434.116399
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1588.243476761
Atomization energy at 298.15 K (kcal/mol): -1597.181714957
Atomization enthalpy at 298.15 K (kcal/mol): -1606.07163496
Atomization free energy at 298.15 K (kcal/mol): -1479.102718918