Molecule SMILES: CC(COC1CC1)C#N
Rotational constants A, B, C (GHz): 4.28705, 0.71398, 0.66848
Dipole moment mu (Debye): 3.8047
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1704.3076
Zero-point vibrational energy (Hartree): 0.169322
Internal energy at 0 K (Hartree): -403.142567
Internal energy at 298.15 K (Hartree): -403.132669
Enthalpy at 298.15 K (Hartree): -403.131725
Free energy at 298.15 K (Hartree): -403.178568
Heat capacity at 298.15 K (cal/mol K): 35.28
Atomization energy at 0 K (kcal/mol): -1922.5118734801
Atomization energy at 298.15 K (kcal/mol): -1934.0762368411
Atomization enthalpy at 298.15 K (kcal/mol): -1945.338140864
Atomization free energy at 298.15 K (kcal/mol): -1788.854339007