Molecule SMILES: C#CC(=NO)C#CCO
Rotational constants A, B, C (GHz): 3.37978, 0.71697, 0.59369
Dipole moment mu (Debye): 1.4626
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1758.2628
Zero-point vibrational energy (Hartree): 0.096795
Internal energy at 0 K (Hartree): -436.560839
Internal energy at 298.15 K (Hartree): -436.550807
Enthalpy at 298.15 K (Hartree): -436.549863
Free energy at 298.15 K (Hartree): -436.597453
Heat capacity at 298.15 K (cal/mol K): 34.274
Atomization energy at 0 K (kcal/mol): -1421.824324907
Atomization energy at 298.15 K (kcal/mol): -1427.9726580891
Atomization enthalpy at 298.15 K (kcal/mol): -1435.6765860821
Atomization free energy at 298.15 K (kcal/mol): -1328.4083150951