Molecule SMILES: CC(O)C(O)(C#N)C#N
Rotational constants A, B, C (GHz): 1.90091, 1.48263, 1.30473
Dipole moment mu (Debye): 3.4271
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.3082
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1079.0965
Zero-point vibrational energy (Hartree): 0.109381
Internal energy at 0 K (Hartree): -453.949692
Internal energy at 298.15 K (Hartree): -453.939888
Enthalpy at 298.15 K (Hartree): -453.938943
Free energy at 298.15 K (Hartree): -453.984085
Heat capacity at 298.15 K (cal/mol K): 34.817
Atomization energy at 0 K (kcal/mol): -1516.8862908261
Atomization energy at 298.15 K (kcal/mol): -1524.065621295
Atomization enthalpy at 298.15 K (kcal/mol): -1532.361917784
Atomization free energy at 298.15 K (kcal/mol): -1415.08299572