Molecule SMILES: CCC1(COC1C)C#N
Rotational constants A, B, C (GHz): 2.03311, 1.34334, 1.17335
Dipole moment mu (Debye): 3.0508
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1214.0124
Zero-point vibrational energy (Hartree): 0.169701
Internal energy at 0 K (Hartree): -403.153485
Internal energy at 298.15 K (Hartree): -403.143786
Enthalpy at 298.15 K (Hartree): -403.142842
Free energy at 298.15 K (Hartree): -403.187964
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -1929.3630167421
Atomization energy at 298.15 K (kcal/mol): -1941.052254394
Atomization enthalpy at 298.15 K (kcal/mol): -1952.314158417
Atomization free energy at 298.15 K (kcal/mol): -1794.7504135711