Molecule SMILES: COC(C)C(C=O)C#N
Rotational constants A, B, C (GHz): 2.0091, 1.28402, 0.8466
Dipole moment mu (Debye): 4.4903
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1355.9768
Zero-point vibrational energy (Hartree): 0.143887
Internal energy at 0 K (Hartree): -439.094843
Internal energy at 298.15 K (Hartree): -439.084415
Enthalpy at 298.15 K (Hartree): -439.083471
Free energy at 298.15 K (Hartree): -439.131149
Heat capacity at 298.15 K (cal/mol K): 35.453
Atomization energy at 0 K (kcal/mol): -1756.2314011151
Atomization energy at 298.15 K (kcal/mol): -1765.685451709
Atomization enthalpy at 298.15 K (kcal/mol): -1775.761363722
Atomization free energy at 298.15 K (kcal/mol): -1635.880194987