Molecule SMILES: CC1OCCC1CC#N
Rotational constants A, B, C (GHz): 3.04007, 1.05466, 0.84631
Dipole moment mu (Debye): 2.6659
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1363.0532
Zero-point vibrational energy (Hartree): 0.171629
Internal energy at 0 K (Hartree): -403.176374
Internal energy at 298.15 K (Hartree): -403.167274
Enthalpy at 298.15 K (Hartree): -403.16633
Free energy at 298.15 K (Hartree): -403.211072
Heat capacity at 298.15 K (cal/mol K): 33.284
Atomization energy at 0 K (kcal/mol): -1943.7260702431
Atomization energy at 298.15 K (kcal/mol): -1955.7911857861
Atomization enthalpy at 298.15 K (kcal/mol): -1967.053089809
Atomization free energy at 298.15 K (kcal/mol): -1809.250891543