Molecule SMILES: COC1(CCC1N)C#N
Rotational constants A, B, C (GHz): 2.02905, 1.4217, 1.28355
Dipole moment mu (Debye): 4.4388
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1144.1017
Zero-point vibrational energy (Hartree): 0.15863
Internal energy at 0 K (Hartree): -419.190547
Internal energy at 298.15 K (Hartree): -419.180985
Enthalpy at 298.15 K (Hartree): -419.180041
Free energy at 298.15 K (Hartree): -419.224679
Heat capacity at 298.15 K (cal/mol K): 35.104
Atomization energy at 0 K (kcal/mol): -1804.0155839561
Atomization energy at 298.15 K (kcal/mol): -1814.9016100881
Atomization enthalpy at 298.15 K (kcal/mol): -1825.570518106
Atomization free energy at 298.15 K (kcal/mol): -1675.562609129