Molecule SMILES: OCC1=NC(CN1)C#N
Rotational constants A, B, C (GHz): 4.08492, 0.92098, 0.84502
Dipole moment mu (Debye): 4.329
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1345.5031
Zero-point vibrational energy (Hartree): 0.125902
Internal energy at 0 K (Hartree): -434.083768
Internal energy at 298.15 K (Hartree): -434.075279
Enthalpy at 298.15 K (Hartree): -434.074335
Free energy at 298.15 K (Hartree): -434.11764
Heat capacity at 298.15 K (cal/mol K): 30.51
Atomization energy at 0 K (kcal/mol): -1588.7492490151
Atomization energy at 298.15 K (kcal/mol): -1597.642306563
Atomization enthalpy at 298.15 K (kcal/mol): -1606.532226566
Atomization free energy at 298.15 K (kcal/mol): -1479.881457587