Molecule SMILES: CC(OC(=O)C=O)C#N
Rotational constants A, B, C (GHz): 2.77722, 0.99241, 0.84865
Dipole moment mu (Debye): 3.4288
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.1029
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1338.3804
Zero-point vibrational energy (Hartree): 0.097642
Internal energy at 0 K (Hartree): -473.859046
Internal energy at 298.15 K (Hartree): -473.849685
Enthalpy at 298.15 K (Hartree): -473.848741
Free energy at 298.15 K (Hartree): -473.894946
Heat capacity at 298.15 K (cal/mol K): 31.174
Atomization energy at 0 K (kcal/mol): -1472.2760485071
Atomization energy at 298.15 K (kcal/mol): -1478.844812719
Atomization enthalpy at 298.15 K (kcal/mol): -1486.548740712
Atomization free energy at 298.15 K (kcal/mol): -1378.155973597