Molecule SMILES: CC1OCC(C#N)C1C
Rotational constants A, B, C (GHz): 2.11523, 1.52295, 1.25561
Dipole moment mu (Debye): 3.0547
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1121.3292
Zero-point vibrational energy (Hartree): 0.171373
Internal energy at 0 K (Hartree): -403.176418
Internal energy at 298.15 K (Hartree): -403.167252
Enthalpy at 298.15 K (Hartree): -403.166308
Free energy at 298.15 K (Hartree): -403.210411
Heat capacity at 298.15 K (cal/mol K): 33.995
Atomization energy at 0 K (kcal/mol): -1943.7536806391
Atomization energy at 298.15 K (kcal/mol): -1955.7773805881
Atomization enthalpy at 298.15 K (kcal/mol): -1967.039284611
Atomization free energy at 298.15 K (kcal/mol): -1808.8361080941