Molecule SMILES: COCC(N)C#N
Rotational constants A, B, C (GHz): 4.02389, 1.71718, 1.27815
Dipole moment mu (Debye): 3.3999
Isotropic polarizability alpha (Bohr^3): 58.33
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 925.5466
Zero-point vibrational energy (Hartree): 0.124531
Internal energy at 0 K (Hartree): -341.825957
Internal energy at 298.15 K (Hartree): -341.817654
Enthalpy at 298.15 K (Hartree): -341.816709
Free energy at 298.15 K (Hartree): -341.85896
Heat capacity at 298.15 K (cal/mol K): 27.997
Atomization energy at 0 K (kcal/mol): -1383.2707994561
Atomization energy at 298.15 K (kcal/mol): -1391.391393425
Atomization enthalpy at 298.15 K (kcal/mol): -1399.688944932
Atomization free energy at 298.15 K (kcal/mol): -1285.73456555