Molecule SMILES: CC(O)C(O)(C=O)C#N
Rotational constants A, B, C (GHz): 1.89962, 1.44834, 1.35227
Dipole moment mu (Debye): 4.4285
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1084.6018
Zero-point vibrational energy (Hartree): 0.119425
Internal energy at 0 K (Hartree): -475.026986
Internal energy at 298.15 K (Hartree): -475.016676
Enthalpy at 298.15 K (Hartree): -475.015732
Free energy at 298.15 K (Hartree): -475.062388
Heat capacity at 298.15 K (cal/mol K): 35.912
Atomization energy at 0 K (kcal/mol): -1577.3172900531
Atomization energy at 298.15 K (kcal/mol): -1585.0676537121
Atomization enthalpy at 298.15 K (kcal/mol): -1593.9575737151
Atomization free energy at 298.15 K (kcal/mol): -1469.513753889