Molecule SMILES: CCOCC1COC=N1
Rotational constants A, B, C (GHz): 4.92954, 0.7559, 0.69429
Dipole moment mu (Debye): 1.4588
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1645.6666
Zero-point vibrational energy (Hartree): 0.17116
Internal energy at 0 K (Hartree): -440.290305
Internal energy at 298.15 K (Hartree): -440.28097
Enthalpy at 298.15 K (Hartree): -440.280026
Free energy at 298.15 K (Hartree): -440.32618
Heat capacity at 298.15 K (cal/mol K): 32.731
Atomization energy at 0 K (kcal/mol): -1878.5429453591
Atomization energy at 298.15 K (kcal/mol): -1890.4599687781
Atomization enthalpy at 298.15 K (kcal/mol): -1901.721872801
Atomization free energy at 298.15 K (kcal/mol): -1744.5503210801