Molecule SMILES: OCC(O)CCOC=N
Rotational constants A, B, C (GHz): 6.762, 0.50551, 0.48392
Dipole moment mu (Debye): 2.0637
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 2191.6564
Zero-point vibrational energy (Hartree): 0.168737
Internal energy at 0 K (Hartree): -477.407704
Internal energy at 298.15 K (Hartree): -477.396921
Enthalpy at 298.15 K (Hartree): -477.395977
Free energy at 298.15 K (Hartree): -477.446433
Heat capacity at 298.15 K (cal/mol K): 36.83
Atomization energy at 0 K (kcal/mol): -1815.5360216871
Atomization energy at 298.15 K (kcal/mol): -1826.543784565
Atomization enthalpy at 298.15 K (kcal/mol): -1837.805688588
Atomization free energy at 298.15 K (kcal/mol): -1683.078284422