Molecule SMILES: COCC(OC=O)C#N
Rotational constants A, B, C (GHz): 2.00179, 1.18322, 0.87593
Dipole moment mu (Debye): 3.9656
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1333.3479
Zero-point vibrational energy (Hartree): 0.121088
Internal energy at 0 K (Hartree): -475.028641
Internal energy at 298.15 K (Hartree): -475.018644
Enthalpy at 298.15 K (Hartree): -475.017699
Free energy at 298.15 K (Hartree): -475.065671
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1578.3558174481
Atomization energy at 298.15 K (kcal/mol): -1586.302591424
Atomization enthalpy at 298.15 K (kcal/mol): -1595.1918839181
Atomization free energy at 298.15 K (kcal/mol): -1471.573865936