Molecule SMILES: COC(=O)C1OC1C#N
Rotational constants A, B, C (GHz): 2.38963, 1.39752, 1.06568
Dipole moment mu (Debye): 1.7231
Isotropic polarizability alpha (Bohr^3): 63.2
HOMO energy (Hartree): -0.2913
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1125.2017
Zero-point vibrational energy (Hartree): 0.098836
Internal energy at 0 K (Hartree): -473.828935
Internal energy at 298.15 K (Hartree): -473.820018
Enthalpy at 298.15 K (Hartree): -473.819074
Free energy at 298.15 K (Hartree): -473.863769
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1453.3811250081
Atomization energy at 298.15 K (kcal/mol): -1460.228503216
Atomization enthalpy at 298.15 K (kcal/mol): -1467.932431209
Atomization free energy at 298.15 K (kcal/mol): -1358.592125504