Molecule SMILES: C1CC1OCC(=O)C#N
Rotational constants A, B, C (GHz): 4.50116, 0.84099, 0.78264
Dipole moment mu (Debye): 3.094
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1436.6904
Zero-point vibrational energy (Hartree): 0.121735
Internal energy at 0 K (Hartree): -437.868856
Internal energy at 298.15 K (Hartree): -437.859768
Enthalpy at 298.15 K (Hartree): -437.858823
Free energy at 298.15 K (Hartree): -437.904111
Heat capacity at 298.15 K (cal/mol K): 31.671
Atomization energy at 0 K (kcal/mol): -1614.7651446461
Atomization energy at 298.15 K (kcal/mol): -1623.282951812
Atomization enthalpy at 298.15 K (kcal/mol): -1632.172244306
Atomization free energy at 298.15 K (kcal/mol): -1507.125388331