Molecule SMILES: C(C(CO)C(=O)C#N)O
Rotational constants A, B, C (GHz): 2.49161, 1.09506, 0.82762
Dipole moment mu (Debye): 4.6085
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0934
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1331.9357
Zero-point vibrational energy (Hartree): 0.122135
Internal energy at 0 K (Hartree): -475.025806
Internal energy at 298.15 K (Hartree): -475.016028
Enthalpy at 298.15 K (Hartree): -475.015084
Free energy at 298.15 K (Hartree): -475.061431
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1576.5768294331
Atomization energy at 298.15 K (kcal/mol): -1584.66102788
Atomization enthalpy at 298.15 K (kcal/mol): -1593.550947883
Atomization free energy at 298.15 K (kcal/mol): -1468.913227776