Molecule SMILES: COC1COC(=N)C1C
Rotational constants A, B, C (GHz): 2.52229, 1.37653, 1.05318
Dipole moment mu (Debye): 3.885
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1213.1874
Zero-point vibrational energy (Hartree): 0.170764
Internal energy at 0 K (Hartree): -440.299722
Internal energy at 298.15 K (Hartree): -440.290474
Enthalpy at 298.15 K (Hartree): -440.28953
Free energy at 298.15 K (Hartree): -440.333916
Heat capacity at 298.15 K (cal/mol K): 33.845
Atomization energy at 0 K (kcal/mol): -1884.452197612
Atomization energy at 298.15 K (kcal/mol): -1896.4238143141
Atomization enthalpy at 298.15 K (kcal/mol): -1907.685718337
Atomization free energy at 298.15 K (kcal/mol): -1749.404730704