Molecule SMILES: COC1(CN=CO1)C#N
Rotational constants A, B, C (GHz): 2.50088, 1.55545, 1.25327
Dipole moment mu (Debye): 2.5438
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1028.747
Zero-point vibrational energy (Hartree): 0.112074
Internal energy at 0 K (Hartree): -453.956487
Internal energy at 298.15 K (Hartree): -453.948181
Enthalpy at 298.15 K (Hartree): -453.947237
Free energy at 298.15 K (Hartree): -453.989724
Heat capacity at 298.15 K (cal/mol K): 29.558
Atomization energy at 0 K (kcal/mol): -1521.150214481
Atomization energy at 298.15 K (kcal/mol): -1529.269553432
Atomization enthalpy at 298.15 K (kcal/mol): -1537.56647743
Atomization free energy at 298.15 K (kcal/mol): -1418.6215189711