Molecule SMILES: COC(=O)C(CN)C#N
Rotational constants A, B, C (GHz): 2.62863, 1.11377, 0.8161
Dipole moment mu (Debye): 2.3687
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1384.5658
Zero-point vibrational energy (Hartree): 0.134698
Internal energy at 0 K (Hartree): -455.178036
Internal energy at 298.15 K (Hartree): -455.167836
Enthalpy at 298.15 K (Hartree): -455.166892
Free energy at 298.15 K (Hartree): -455.214772
Heat capacity at 298.15 K (cal/mol K): 34.356
Atomization energy at 0 K (kcal/mol): -1659.8315860081
Atomization energy at 298.15 K (kcal/mol): -1668.539528401
Atomization enthalpy at 298.15 K (kcal/mol): -1678.022444409
Atomization free energy at 298.15 K (kcal/mol): -1546.127582717