Molecule SMILES: OCC(C#C)C#N
Rotational constants A, B, C (GHz): 3.53516, 2.15993, 1.40852
Dipole moment mu (Debye): 2.8869
Isotropic polarizability alpha (Bohr^3): 56.12
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 803.836
Zero-point vibrational energy (Hartree): 0.088524
Internal energy at 0 K (Hartree): -323.343769
Internal energy at 298.15 K (Hartree): -323.336261
Enthalpy at 298.15 K (Hartree): -323.335317
Free energy at 298.15 K (Hartree): -323.375443
Heat capacity at 298.15 K (cal/mol K): 26.128
Atomization energy at 0 K (kcal/mol): -1229.982900936
Atomization energy at 298.15 K (kcal/mol): -1235.937333837
Atomization enthalpy at 298.15 K (kcal/mol): -1242.456524838
Atomization free energy at 298.15 K (kcal/mol): -1151.977257146