Molecule SMILES: OCC1CC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.33106, 1.40907, 1.06824
Dipole moment mu (Debye): 3.2164
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1159.9822
Zero-point vibrational energy (Hartree): 0.148131
Internal energy at 0 K (Hartree): -401.925123
Internal energy at 298.15 K (Hartree): -401.916564
Enthalpy at 298.15 K (Hartree): -401.91562
Free energy at 298.15 K (Hartree): -401.95861
Heat capacity at 298.15 K (cal/mol K): 31.8
Atomization energy at 0 K (kcal/mol): -1786.4064263981
Atomization energy at 298.15 K (kcal/mol): -1797.033918822
Atomization enthalpy at 298.15 K (kcal/mol): -1807.109830835
Atomization free energy at 298.15 K (kcal/mol): -1664.5422960711