Molecule SMILES: COC(=O)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.45625, 1.45806, 0.97936
Dipole moment mu (Debye): 2.9308
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2983
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1155.9974
Zero-point vibrational energy (Hartree): 0.098608
Internal energy at 0 K (Hartree): -473.828998
Internal energy at 298.15 K (Hartree): -473.820075
Enthalpy at 298.15 K (Hartree): -473.819131
Free energy at 298.15 K (Hartree): -473.863611
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1453.4206580751
Atomization energy at 298.15 K (kcal/mol): -1460.264271229
Atomization enthalpy at 298.15 K (kcal/mol): -1467.968199222
Atomization free energy at 298.15 K (kcal/mol): -1358.492979082