Molecule SMILES: CNC(C)(COC)C#N
Rotational constants A, B, C (GHz): 2.47041, 1.13295, 0.96965
Dipole moment mu (Debye): 3.3963
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1348.6024
Zero-point vibrational energy (Hartree): 0.179909
Internal energy at 0 K (Hartree): -420.393791
Internal energy at 298.15 K (Hartree): -420.382632
Enthalpy at 298.15 K (Hartree): -420.381687
Free energy at 298.15 K (Hartree): -420.430351
Heat capacity at 298.15 K (cal/mol K): 38.951
Atomization energy at 0 K (kcal/mol): -1931.2104032381
Atomization energy at 298.15 K (kcal/mol): -1942.871402985
Atomization enthalpy at 298.15 K (kcal/mol): -1954.725675504
Atomization free energy at 298.15 K (kcal/mol): -1790.910058491