Molecule SMILES: C#CCC(C#N)(C#N)O
Rotational constants A, B, C (GHz): 2.49292, 1.28855, 1.04916
Dipole moment mu (Debye): 4.7755
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.308
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1130.1137
Zero-point vibrational energy (Hartree): 0.085934
Internal energy at 0 K (Hartree): -415.575089
Internal energy at 298.15 K (Hartree): -415.565879
Enthalpy at 298.15 K (Hartree): -415.564935
Free energy at 298.15 K (Hartree): -415.609183
Heat capacity at 298.15 K (cal/mol K): 32.548
Atomization energy at 0 K (kcal/mol): -1418.8380095761
Atomization energy at 298.15 K (kcal/mol): -1424.613602412
Atomization enthalpy at 298.15 K (kcal/mol): -1431.7245344
Atomization free energy at 298.15 K (kcal/mol): -1330.474074723