Molecule SMILES: COC1(C)COC1=NC
Rotational constants A, B, C (GHz): 2.28142, 1.33828, 1.0851
Dipole moment mu (Debye): 1.2351
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1242.9406
Zero-point vibrational energy (Hartree): 0.168315
Internal energy at 0 K (Hartree): -440.269334
Internal energy at 298.15 K (Hartree): -440.259061
Enthalpy at 298.15 K (Hartree): -440.258117
Free energy at 298.15 K (Hartree): -440.304885
Heat capacity at 298.15 K (cal/mol K): 35.983
Atomization energy at 0 K (kcal/mol): -1865.3834541201
Atomization energy at 298.15 K (kcal/mol): -1876.7118740971
Atomization enthalpy at 298.15 K (kcal/mol): -1887.97377812
Atomization free energy at 298.15 K (kcal/mol): -1731.1875169251