Molecule SMILES: OC(C#C)C(O)C#N
Rotational constants A, B, C (GHz): 4.1953, 1.28899, 1.20907
Dipole moment mu (Debye): 4.9324
Isotropic polarizability alpha (Bohr^3): 60.31
HOMO energy (Hartree): -0.2904
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 989.782
Zero-point vibrational energy (Hartree): 0.092774
Internal energy at 0 K (Hartree): -398.558204
Internal energy at 298.15 K (Hartree): -398.549603
Enthalpy at 298.15 K (Hartree): -398.548658
Free energy at 298.15 K (Hartree): -398.591345
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1324.01888964
Atomization energy at 298.15 K (kcal/mol): -1330.1760079481
Atomization enthalpy at 298.15 K (kcal/mol): -1337.286939936
Atomization free energy at 298.15 K (kcal/mol): -1237.550659476