Molecule SMILES: CC(NC1COC1)C#N
Rotational constants A, B, C (GHz): 4.10567, 0.80593, 0.7079
Dipole moment mu (Debye): 2.9607
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1554.5065
Zero-point vibrational energy (Hartree): 0.158718
Internal energy at 0 K (Hartree): -419.181203
Internal energy at 298.15 K (Hartree): -419.171724
Enthalpy at 298.15 K (Hartree): -419.170779
Free energy at 298.15 K (Hartree): -419.216654
Heat capacity at 298.15 K (cal/mol K): 33.603
Atomization energy at 0 K (kcal/mol): -1798.15213986
Atomization energy at 298.15 K (kcal/mol): -1809.090249239
Atomization enthalpy at 298.15 K (kcal/mol): -1819.758529748
Atomization free energy at 298.15 K (kcal/mol): -1670.526849404