Molecule SMILES: N=C1CNC(CO1)C#N
Rotational constants A, B, C (GHz): 4.56762, 1.03021, 0.87834
Dipole moment mu (Debye): 1.6241
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1249.3061
Zero-point vibrational energy (Hartree): 0.126581
Internal energy at 0 K (Hartree): -434.074762
Internal energy at 298.15 K (Hartree): -434.066794
Enthalpy at 298.15 K (Hartree): -434.06585
Free energy at 298.15 K (Hartree): -434.107696
Heat capacity at 298.15 K (cal/mol K): 29.411
Atomization energy at 0 K (kcal/mol): -1583.097902961
Atomization energy at 298.15 K (kcal/mol): -1592.3178926981
Atomization enthalpy at 298.15 K (kcal/mol): -1601.207812701
Atomization free energy at 298.15 K (kcal/mol): -1473.641508091