Molecule SMILES: COC(C#N)C1OC1C
Rotational constants A, B, C (GHz): 2.27947, 1.26993, 1.09381
Dipole moment mu (Debye): 3.9305
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1216.9557
Zero-point vibrational energy (Hartree): 0.144832
Internal energy at 0 K (Hartree): -439.058171
Internal energy at 298.15 K (Hartree): -439.048261
Enthalpy at 298.15 K (Hartree): -439.047317
Free energy at 298.15 K (Hartree): -439.093831
Heat capacity at 298.15 K (cal/mol K): 34.297
Atomization energy at 0 K (kcal/mol): -1733.2193910671
Atomization energy at 298.15 K (kcal/mol): -1742.9984913231
Atomization enthalpy at 298.15 K (kcal/mol): -1753.0744033361
Atomization free energy at 298.15 K (kcal/mol): -1612.4628141251