Molecule SMILES: COC1OCC(=C1)C#N
Rotational constants A, B, C (GHz): 4.91497, 0.9027, 0.82015
Dipole moment mu (Debye): 3.6559
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1372.143
Zero-point vibrational energy (Hartree): 0.123998
Internal energy at 0 K (Hartree): -437.896048
Internal energy at 298.15 K (Hartree): -437.887477
Enthalpy at 298.15 K (Hartree): -437.886533
Free energy at 298.15 K (Hartree): -437.929923
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1631.8283693741
Atomization energy at 298.15 K (kcal/mol): -1640.670598693
Atomization enthalpy at 298.15 K (kcal/mol): -1649.560518696
Atomization free energy at 298.15 K (kcal/mol): -1523.322650639