Molecule SMILES: CC(CC#N)C(O)C=O
Rotational constants A, B, C (GHz): 4.20937, 0.79555, 0.7487
Dipole moment mu (Debye): 3.0542
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1489.8217
Zero-point vibrational energy (Hartree): 0.144997
Internal energy at 0 K (Hartree): -439.11323
Internal energy at 298.15 K (Hartree): -439.103329
Enthalpy at 298.15 K (Hartree): -439.102385
Free energy at 298.15 K (Hartree): -439.148586
Heat capacity at 298.15 K (cal/mol K): 34.928
Atomization energy at 0 K (kcal/mol): -1767.769409098
Atomization energy at 298.15 K (kcal/mol): -1777.554156935
Atomization enthalpy at 298.15 K (kcal/mol): -1787.6300689481
Atomization free energy at 298.15 K (kcal/mol): -1646.8220694201