Molecule SMILES: CC1OCC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.01866, 1.51458, 1.26233
Dipole moment mu (Debye): 1.8246
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1081.4754
Zero-point vibrational energy (Hartree): 0.122122
Internal energy at 0 K (Hartree): -437.884116
Internal energy at 298.15 K (Hartree): -437.875112
Enthalpy at 298.15 K (Hartree): -437.874168
Free energy at 298.15 K (Hartree): -437.918457
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1624.3409319861
Atomization energy at 298.15 K (kcal/mol): -1632.9114499081
Atomization enthalpy at 298.15 K (kcal/mol): -1641.801369911
Atomization free energy at 298.15 K (kcal/mol): -1516.1276324451