Molecule SMILES: CCOC1COC1=NC
Rotational constants A, B, C (GHz): 2.55998, 1.03321, 0.78611
Dipole moment mu (Debye): 1.2398
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1512.5657
Zero-point vibrational energy (Hartree): 0.168981
Internal energy at 0 K (Hartree): -440.269416
Internal energy at 298.15 K (Hartree): -440.259295
Enthalpy at 298.15 K (Hartree): -440.258351
Free energy at 298.15 K (Hartree): -440.305707
Heat capacity at 298.15 K (cal/mol K): 34.82
Atomization energy at 0 K (kcal/mol): -1865.4349098581
Atomization energy at 298.15 K (kcal/mol): -1876.8587112031
Atomization enthalpy at 298.15 K (kcal/mol): -1888.120615226
Atomization free energy at 298.15 K (kcal/mol): -1731.7033293231