Molecule SMILES: C(COCC(=O)C#N)O
Rotational constants A, B, C (GHz): 3.7568, 0.85785, 0.74027
Dipole moment mu (Debye): 3.4328
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.1023
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1470.2898
Zero-point vibrational energy (Hartree): 0.121572
Internal energy at 0 K (Hartree): -475.017354
Internal energy at 298.15 K (Hartree): -475.007707
Enthalpy at 298.15 K (Hartree): -475.006763
Free energy at 298.15 K (Hartree): -475.053394
Heat capacity at 298.15 K (cal/mol K): 32.849
Atomization energy at 0 K (kcal/mol): -1571.2731233651
Atomization energy at 298.15 K (kcal/mol): -1579.439525491
Atomization enthalpy at 298.15 K (kcal/mol): -1588.329445494
Atomization free energy at 298.15 K (kcal/mol): -1463.8699379431