Molecule SMILES: NC1(CC11COC1)C#N
Rotational constants A, B, C (GHz): 2.67187, 1.33557, 1.10803
Dipole moment mu (Debye): 3.2049
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1127.5802
Zero-point vibrational energy (Hartree): 0.136098
Internal energy at 0 K (Hartree): -417.972547
Internal energy at 298.15 K (Hartree): -417.963961
Enthalpy at 298.15 K (Hartree): -417.963017
Free energy at 298.15 K (Hartree): -418.005919
Heat capacity at 298.15 K (cal/mol K): 31.739
Atomization energy at 0 K (kcal/mol): -1667.5612418701
Atomization energy at 298.15 K (kcal/mol): -1677.282611298
Atomization enthalpy at 298.15 K (kcal/mol): -1686.765527306
Atomization free energy at 298.15 K (kcal/mol): -1552.002321975