Molecule SMILES: CC1OC(C#N)C1C=O
Rotational constants A, B, C (GHz): 2.11752, 1.51923, 1.1221
Dipole moment mu (Debye): 3.7525
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1112.1791
Zero-point vibrational energy (Hartree): 0.122088
Internal energy at 0 K (Hartree): -437.881159
Internal energy at 298.15 K (Hartree): -437.872203
Enthalpy at 298.15 K (Hartree): -437.871259
Free energy at 298.15 K (Hartree): -437.915985
Heat capacity at 298.15 K (cal/mol K): 31.182
Atomization energy at 0 K (kcal/mol): -1622.4853878731
Atomization energy at 298.15 K (kcal/mol): -1631.086026227
Atomization enthalpy at 298.15 K (kcal/mol): -1639.97594623
Atomization free energy at 298.15 K (kcal/mol): -1514.5764301971