Molecule SMILES: CCOC(C#N)C#N
Rotational constants A, B, C (GHz): 2.79532, 1.41036, 0.98744
Dipole moment mu (Debye): 4.5876
Isotropic polarizability alpha (Bohr^3): 63.51
HOMO energy (Hartree): -0.3134
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1140.5867
Zero-point vibrational energy (Hartree): 0.105232
Internal energy at 0 K (Hartree): -378.721445
Internal energy at 298.15 K (Hartree): -378.71276
Enthalpy at 298.15 K (Hartree): -378.711816
Free energy at 298.15 K (Hartree): -378.75548
Heat capacity at 298.15 K (cal/mol K): 29.087
Atomization energy at 0 K (kcal/mol): -1414.1831478141
Atomization energy at 298.15 K (kcal/mol): -1421.17610811
Atomization enthalpy at 298.15 K (kcal/mol): -1428.880663612
Atomization free energy at 298.15 K (kcal/mol): -1321.538346563