Molecule SMILES: CC(O)(C=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.05692, 1.44162, 1.3471
Dipole moment mu (Debye): 3.2783
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1061.9382
Zero-point vibrational energy (Hartree): 0.121069
Internal energy at 0 K (Hartree): -475.036644
Internal energy at 298.15 K (Hartree): -475.027101
Enthalpy at 298.15 K (Hartree): -475.026157
Free energy at 298.15 K (Hartree): -475.070786
Heat capacity at 298.15 K (cal/mol K): 34.4
Atomization energy at 0 K (kcal/mol): -1583.3777719751
Atomization energy at 298.15 K (kcal/mol): -1591.609435037
Atomization enthalpy at 298.15 K (kcal/mol): -1600.49935504
Atomization free energy at 298.15 K (kcal/mol): -1474.783574471