Molecule SMILES: NC(=NC1CC1O)C#N
Rotational constants A, B, C (GHz): 3.6885, 0.99812, 0.85957
Dipole moment mu (Debye): 5.9428
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1312.2167
Zero-point vibrational energy (Hartree): 0.1235
Internal energy at 0 K (Hartree): -434.049025
Internal energy at 298.15 K (Hartree): -434.039958
Enthalpy at 298.15 K (Hartree): -434.039014
Free energy at 298.15 K (Hartree): -434.083288
Heat capacity at 298.15 K (cal/mol K): 33.218
Atomization energy at 0 K (kcal/mol): -1566.947703828
Atomization energy at 298.15 K (kcal/mol): -1575.478061174
Atomization enthalpy at 298.15 K (kcal/mol): -1584.367981177
Atomization free energy at 298.15 K (kcal/mol): -1458.325268419