Molecule SMILES: CC#CC(O)C(O)C#N
Rotational constants A, B, C (GHz): 1.86369, 1.1972, 0.88559
Dipole moment mu (Debye): 3.1987
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1363.1184
Zero-point vibrational energy (Hartree): 0.121449
Internal energy at 0 K (Hartree): -437.861539
Internal energy at 298.15 K (Hartree): -437.851274
Enthalpy at 298.15 K (Hartree): -437.85033
Free energy at 298.15 K (Hartree): -437.898071
Heat capacity at 298.15 K (cal/mol K): 35.132
Atomization energy at 0 K (kcal/mol): -1610.1736612931
Atomization energy at 298.15 K (kcal/mol): -1617.952890366
Atomization enthalpy at 298.15 K (kcal/mol): -1626.842810369
Atomization free energy at 298.15 K (kcal/mol): -1503.335233971