Molecule SMILES: CN=C1NC(C#N)C1O
Rotational constants A, B, C (GHz): 3.14265, 1.08183, 0.91742
Dipole moment mu (Debye): 3.9777
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1279.4965
Zero-point vibrational energy (Hartree): 0.122818
Internal energy at 0 K (Hartree): -434.054921
Internal energy at 298.15 K (Hartree): -434.045356
Enthalpy at 298.15 K (Hartree): -434.044412
Free energy at 298.15 K (Hartree): -434.090073
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1570.647496892
Atomization energy at 298.15 K (kcal/mol): -1578.8653547561
Atomization enthalpy at 298.15 K (kcal/mol): -1587.755274759
Atomization free energy at 298.15 K (kcal/mol): -1462.582916984