Molecule SMILES: COCC(=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.70203, 0.96294, 0.74936
Dipole moment mu (Debye): 3.795
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1473.6742
Zero-point vibrational energy (Hartree): 0.120652
Internal energy at 0 K (Hartree): -475.020434
Internal energy at 298.15 K (Hartree): -475.010488
Enthalpy at 298.15 K (Hartree): -475.009544
Free energy at 298.15 K (Hartree): -475.056781
Heat capacity at 298.15 K (cal/mol K): 33.497
Atomization energy at 0 K (kcal/mol): -1573.2058510851
Atomization energy at 298.15 K (kcal/mol): -1581.1846280201
Atomization enthalpy at 298.15 K (kcal/mol): -1590.0745480231
Atomization free energy at 298.15 K (kcal/mol): -1465.995310926