Molecule SMILES: OC1C(CC#N)OC1=N
Rotational constants A, B, C (GHz): 3.28626, 1.0603, 0.8757
Dipole moment mu (Debye): 3.4263
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.289
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1266.6125
Zero-point vibrational energy (Hartree): 0.111833
Internal energy at 0 K (Hartree): -453.948606
Internal energy at 298.15 K (Hartree): -453.939858
Enthalpy at 298.15 K (Hartree): -453.938914
Free energy at 298.15 K (Hartree): -453.983018
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1516.204816052
Atomization energy at 298.15 K (kcal/mol): -1524.0467960251
Atomization enthalpy at 298.15 K (kcal/mol): -1532.3437200231
Atomization free energy at 298.15 K (kcal/mol): -1414.4134436171