Molecule SMILES: C(COC(=O)CO)C#N
Rotational constants A, B, C (GHz): 7.442, 0.56739, 0.53243
Dipole moment mu (Debye): 5.4801
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1929.7748
Zero-point vibrational energy (Hartree): 0.121651
Internal energy at 0 K (Hartree): -475.05585
Internal energy at 298.15 K (Hartree): -475.045721
Enthalpy at 298.15 K (Hartree): -475.044777
Free energy at 298.15 K (Hartree): -475.093269
Heat capacity at 298.15 K (cal/mol K): 33.175
Atomization energy at 0 K (kcal/mol): -1595.4297098291
Atomization energy at 298.15 K (kcal/mol): -1603.2936526171
Atomization enthalpy at 298.15 K (kcal/mol): -1612.18357262
Atomization free energy at 298.15 K (kcal/mol): -1488.891859318