Molecule SMILES: OC1C(OC=N)C1C#N
Rotational constants A, B, C (GHz): 2.22456, 1.37792, 1.06529
Dipole moment mu (Debye): 5.0747
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1146.5355
Zero-point vibrational energy (Hartree): 0.111057
Internal energy at 0 K (Hartree): -453.922252
Internal energy at 298.15 K (Hartree): -453.913347
Enthalpy at 298.15 K (Hartree): -453.912403
Free energy at 298.15 K (Hartree): -453.95665
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1499.6674438661
Atomization energy at 298.15 K (kcal/mol): -1507.410904926
Atomization enthalpy at 298.15 K (kcal/mol): -1515.707828924
Atomization free energy at 298.15 K (kcal/mol): -1397.867286305