Molecule SMILES: COC(CN1CC1)C#N
Rotational constants A, B, C (GHz): 2.85272, 1.0171, 0.79023
Dipole moment mu (Debye): 3.2077
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1443.6708
Zero-point vibrational energy (Hartree): 0.157801
Internal energy at 0 K (Hartree): -419.169781
Internal energy at 298.15 K (Hartree): -419.160064
Enthalpy at 298.15 K (Hartree): -419.15912
Free energy at 298.15 K (Hartree): -419.205169
Heat capacity at 298.15 K (cal/mol K): 34.134
Atomization energy at 0 K (kcal/mol): -1790.984732062
Atomization energy at 298.15 K (kcal/mol): -1801.773494299
Atomization enthalpy at 298.15 K (kcal/mol): -1812.442402317
Atomization free energy at 298.15 K (kcal/mol): -1663.319908539