Molecule SMILES: CC(OC=N)C(O)C#N
Rotational constants A, B, C (GHz): 2.09677, 1.30316, 0.84492
Dipole moment mu (Debye): 4.2141
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1323.4695
Zero-point vibrational energy (Hartree): 0.133188
Internal energy at 0 K (Hartree): -455.145474
Internal energy at 298.15 K (Hartree): -455.135326
Enthalpy at 298.15 K (Hartree): -455.134382
Free energy at 298.15 K (Hartree): -455.181593
Heat capacity at 298.15 K (cal/mol K): 34.964
Atomization energy at 0 K (kcal/mol): -1639.39863795
Atomization energy at 298.15 K (kcal/mol): -1648.1392108111
Atomization enthalpy at 298.15 K (kcal/mol): -1657.6221268191
Atomization free energy at 298.15 K (kcal/mol): -1525.3074616061