Molecule SMILES: NC1(CCOC1)C#N
Rotational constants A, B, C (GHz): 3.37989, 1.65587, 1.51792
Dipole moment mu (Debye): 4.2376
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 893.4728
Zero-point vibrational energy (Hartree): 0.131969
Internal energy at 0 K (Hartree): -379.924568
Internal energy at 298.15 K (Hartree): -379.916849
Enthalpy at 298.15 K (Hartree): -379.915905
Free energy at 298.15 K (Hartree): -379.957263
Heat capacity at 298.15 K (cal/mol K): 28.315
Atomization energy at 0 K (kcal/mol): -1541.302038507
Atomization energy at 298.15 K (kcal/mol): -1550.678277985
Atomization enthalpy at 298.15 K (kcal/mol): -1559.568825497
Atomization free energy at 298.15 K (kcal/mol): -1434.445413424