Molecule SMILES: COC(=O)C1CC1C#N
Rotational constants A, B, C (GHz): 2.90161, 1.13255, 0.94957
Dipole moment mu (Debye): 4.9982
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1258.1236
Zero-point vibrational energy (Hartree): 0.123437
Internal energy at 0 K (Hartree): -437.919332
Internal energy at 298.15 K (Hartree): -437.910278
Enthalpy at 298.15 K (Hartree): -437.909334
Free energy at 298.15 K (Hartree): -437.954141
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1646.4392889301
Atomization energy at 298.15 K (kcal/mol): -1654.978431402
Atomization enthalpy at 298.15 K (kcal/mol): -1663.868351405
Atomization free energy at 298.15 K (kcal/mol): -1538.519663601