Molecule SMILES: CN1CC2OCC12C#N
Rotational constants A, B, C (GHz): 2.27187, 1.77516, 1.23249
Dipole moment mu (Debye): 2.382
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1039.3185
Zero-point vibrational energy (Hartree): 0.13574
Internal energy at 0 K (Hartree): -417.961796
Internal energy at 298.15 K (Hartree): -417.95358
Enthalpy at 298.15 K (Hartree): -417.952636
Free energy at 298.15 K (Hartree): -417.994593
Heat capacity at 298.15 K (cal/mol K): 30.394
Atomization energy at 0 K (kcal/mol): -1660.814892611
Atomization energy at 298.15 K (kcal/mol): -1670.768440369
Atomization enthalpy at 298.15 K (kcal/mol): -1680.251356377
Atomization free energy at 298.15 K (kcal/mol): -1544.895155041