Molecule SMILES: C1COCCOC=N1
Rotational constants A, B, C (GHz): 2.75883, 2.34807, 1.41369
Dipole moment mu (Debye): 1.4003
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 877.4635
Zero-point vibrational energy (Hartree): 0.144193
Internal energy at 0 K (Hartree): -400.983067
Internal energy at 298.15 K (Hartree): -400.975824
Enthalpy at 298.15 K (Hartree): -400.974879
Free energy at 298.15 K (Hartree): -401.014867
Heat capacity at 298.15 K (cal/mol K): 26.994
Atomization energy at 0 K (kcal/mol): -1589.939006079
Atomization energy at 298.15 K (kcal/mol): -1600.502492585
Atomization enthalpy at 298.15 K (kcal/mol): -1609.985408593
Atomization free energy at 298.15 K (kcal/mol): -1475.887362802