Molecule SMILES: N=C1CNCC(O1)C#N
Rotational constants A, B, C (GHz): 2.98692, 1.27857, 0.93722
Dipole moment mu (Debye): 3.7318
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1190.8639
Zero-point vibrational energy (Hartree): 0.126369
Internal energy at 0 K (Hartree): -434.073978
Internal energy at 298.15 K (Hartree): -434.066066
Enthalpy at 298.15 K (Hartree): -434.065121
Free energy at 298.15 K (Hartree): -434.106891
Heat capacity at 298.15 K (cal/mol K): 29.353
Atomization energy at 0 K (kcal/mol): -1582.605935905
Atomization energy at 298.15 K (kcal/mol): -1591.861066146
Atomization enthalpy at 298.15 K (kcal/mol): -1600.75035864
Atomization free energy at 298.15 K (kcal/mol): -1473.136363346