Molecule SMILES: CC(C#N)C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.37803, 1.3011, 1.11123
Dipole moment mu (Debye): 1.7505
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1164.7066
Zero-point vibrational energy (Hartree): 0.143524
Internal energy at 0 K (Hartree): -439.113435
Internal energy at 298.15 K (Hartree): -439.103089
Enthalpy at 298.15 K (Hartree): -439.102145
Free energy at 298.15 K (Hartree): -439.148621
Heat capacity at 298.15 K (cal/mol K): 36.847
Atomization energy at 0 K (kcal/mol): -1767.898048443
Atomization energy at 298.15 K (kcal/mol): -1777.4035547751
Atomization enthalpy at 298.15 K (kcal/mol): -1787.479466788
Atomization free energy at 298.15 K (kcal/mol): -1646.844032235