Molecule SMILES: COC(C#C)C(O)C#N
Rotational constants A, B, C (GHz): 2.34711, 1.21374, 0.95898
Dipole moment mu (Debye): 4.4984
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2886
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1249.6525
Zero-point vibrational energy (Hartree): 0.120919
Internal energy at 0 K (Hartree): -437.837633
Internal energy at 298.15 K (Hartree): -437.827669
Enthalpy at 298.15 K (Hartree): -437.826725
Free energy at 298.15 K (Hartree): -437.872887
Heat capacity at 298.15 K (cal/mol K): 34.781
Atomization energy at 0 K (kcal/mol): -1595.1724311391
Atomization energy at 298.15 K (kcal/mol): -1603.1405404211
Atomization enthalpy at 298.15 K (kcal/mol): -1612.030460424
Atomization free energy at 298.15 K (kcal/mol): -1487.5320473151