Molecule SMILES: NC1(COC11CC1)C#N
Rotational constants A, B, C (GHz): 2.29174, 1.53035, 1.33819
Dipole moment mu (Debye): 2.1699
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1046.68
Zero-point vibrational energy (Hartree): 0.135244
Internal energy at 0 K (Hartree): -417.971593
Internal energy at 298.15 K (Hartree): -417.962873
Enthalpy at 298.15 K (Hartree): -417.961929
Free energy at 298.15 K (Hartree): -418.005102
Heat capacity at 298.15 K (cal/mol K): 32.397
Atomization energy at 0 K (kcal/mol): -1666.962598284
Atomization energy at 298.15 K (kcal/mol): -1676.599881506
Atomization enthalpy at 298.15 K (kcal/mol): -1686.082797514
Atomization free energy at 298.15 K (kcal/mol): -1551.489647122