Molecule SMILES: COC(CN)(CO)C#N
Rotational constants A, B, C (GHz): 1.9263, 1.30708, 1.23642
Dipole moment mu (Debye): 1.6099
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1190.0512
Zero-point vibrational energy (Hartree): 0.157329
Internal energy at 0 K (Hartree): -456.328681
Internal energy at 298.15 K (Hartree): -456.317985
Enthalpy at 298.15 K (Hartree): -456.317041
Free energy at 298.15 K (Hartree): -456.364308
Heat capacity at 298.15 K (cal/mol K): 37.7
Atomization energy at 0 K (kcal/mol): -1754.0200593991
Atomization energy at 298.15 K (kcal/mol): -1764.1938628161
Atomization enthalpy at 298.15 K (kcal/mol): -1774.8627708341
Atomization free energy at 298.15 K (kcal/mol): -1626.249186855