Molecule SMILES: COC12CN(C1)C2C#N
Rotational constants A, B, C (GHz): 2.71961, 1.37985, 1.0919
Dipole moment mu (Debye): 5.0447
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1133.4917
Zero-point vibrational energy (Hartree): 0.136031
Internal energy at 0 K (Hartree): -417.928325
Internal energy at 298.15 K (Hartree): -417.920093
Enthalpy at 298.15 K (Hartree): -417.919149
Free energy at 298.15 K (Hartree): -417.961593
Heat capacity at 298.15 K (cal/mol K): 30.354
Atomization energy at 0 K (kcal/mol): -1639.811538872
Atomization energy at 298.15 K (kcal/mol): -1649.755046486
Atomization enthalpy at 298.15 K (kcal/mol): -1659.237962494
Atomization free energy at 298.15 K (kcal/mol): -1524.187358041