Molecule SMILES: C(C#N)C(=O)C#CCO
Rotational constants A, B, C (GHz): 5.13591, 0.58963, 0.53239
Dipole moment mu (Debye): 7.5028
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1924.8503
Zero-point vibrational energy (Hartree): 0.097629
Internal energy at 0 K (Hartree): -436.667971
Internal energy at 298.15 K (Hartree): -436.658043
Enthalpy at 298.15 K (Hartree): -436.657099
Free energy at 298.15 K (Hartree): -436.705082
Heat capacity at 298.15 K (cal/mol K): 32.428
Atomization energy at 0 K (kcal/mol): -1489.0506190951
Atomization energy at 298.15 K (kcal/mol): -1495.264213213
Atomization enthalpy at 298.15 K (kcal/mol): -1502.968141206
Atomization free energy at 298.15 K (kcal/mol): -1395.946481256