Molecule SMILES: COC=NC(CO)C#N
Rotational constants A, B, C (GHz): 2.41265, 0.97429, 0.80452
Dipole moment mu (Debye): 3.2049
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1465.0927
Zero-point vibrational energy (Hartree): 0.133745
Internal energy at 0 K (Hartree): -455.139672
Internal energy at 298.15 K (Hartree): -455.129412
Enthalpy at 298.15 K (Hartree): -455.128468
Free energy at 298.15 K (Hartree): -455.176288
Heat capacity at 298.15 K (cal/mol K): 34.333
Atomization energy at 0 K (kcal/mol): -1635.7578307321
Atomization energy at 298.15 K (kcal/mol): -1644.4281225851
Atomization enthalpy at 298.15 K (kcal/mol): -1653.911038593
Atomization free energy at 298.15 K (kcal/mol): -1521.978526361