Molecule SMILES: CC(O)C(=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.29161, 1.2895, 0.92504
Dipole moment mu (Debye): 2.2594
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1238.0291
Zero-point vibrational energy (Hartree): 0.121025
Internal energy at 0 K (Hartree): -475.037986
Internal energy at 298.15 K (Hartree): -475.028155
Enthalpy at 298.15 K (Hartree): -475.027211
Free energy at 298.15 K (Hartree): -475.073377
Heat capacity at 298.15 K (cal/mol K): 34.515
Atomization energy at 0 K (kcal/mol): -1584.2198890531
Atomization energy at 298.15 K (kcal/mol): -1592.2708295231
Atomization enthalpy at 298.15 K (kcal/mol): -1601.1607495261
Atomization free energy at 298.15 K (kcal/mol): -1476.40945029