Molecule SMILES: CC(=N)OC(CO)C#N
Rotational constants A, B, C (GHz): 2.27927, 1.19755, 0.9014
Dipole moment mu (Debye): 4.2065
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1314.4214
Zero-point vibrational energy (Hartree): 0.133646
Internal energy at 0 K (Hartree): -455.152494
Internal energy at 298.15 K (Hartree): -455.142549
Enthalpy at 298.15 K (Hartree): -455.141605
Free energy at 298.15 K (Hartree): -455.188209
Heat capacity at 298.15 K (cal/mol K): 34.475
Atomization energy at 0 K (kcal/mol): -1643.80375113
Atomization energy at 298.15 K (kcal/mol): -1652.671708318
Atomization enthalpy at 298.15 K (kcal/mol): -1662.154624326
Atomization free energy at 298.15 K (kcal/mol): -1529.45906115