Molecule SMILES: CC1(NC2COC12)C#N
Rotational constants A, B, C (GHz): 3.28198, 1.33675, 1.21244
Dipole moment mu (Debye): 2.8541
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1063.3517
Zero-point vibrational energy (Hartree): 0.136236
Internal energy at 0 K (Hartree): -417.970817
Internal energy at 298.15 K (Hartree): -417.962732
Enthalpy at 298.15 K (Hartree): -417.961788
Free energy at 298.15 K (Hartree): -418.003383
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -1666.4756513001
Atomization energy at 298.15 K (kcal/mol): -1676.5114027371
Atomization enthalpy at 298.15 K (kcal/mol): -1685.994318745
Atomization free energy at 298.15 K (kcal/mol): -1550.410959151