Molecule SMILES: CN=C1NCC1(O)C#N
Rotational constants A, B, C (GHz): 2.45973, 1.25849, 1.10675
Dipole moment mu (Debye): 4.692
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1177.3867
Zero-point vibrational energy (Hartree): 0.122374
Internal energy at 0 K (Hartree): -434.054332
Internal energy at 298.15 K (Hartree): -434.044579
Enthalpy at 298.15 K (Hartree): -434.043635
Free energy at 298.15 K (Hartree): -434.08952
Heat capacity at 298.15 K (cal/mol K): 33.511
Atomization energy at 0 K (kcal/mol): -1570.277894091
Atomization energy at 298.15 K (kcal/mol): -1578.377780263
Atomization enthalpy at 298.15 K (kcal/mol): -1587.267700266
Atomization free energy at 298.15 K (kcal/mol): -1462.235904507