Molecule SMILES: OC1CCOC1OC=N
Rotational constants A, B, C (GHz): 2.47219, 1.56816, 1.38832
Dipole moment mu (Debye): 1.034
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1017.4864
Zero-point vibrational energy (Hartree): 0.149102
Internal energy at 0 K (Hartree): -476.22527
Internal energy at 298.15 K (Hartree): -476.217176
Enthalpy at 298.15 K (Hartree): -476.216232
Free energy at 298.15 K (Hartree): -476.258046
Heat capacity at 298.15 K (cal/mol K): 30.686
Atomization energy at 0 K (kcal/mol): -1701.3996646951
Atomization energy at 298.15 K (kcal/mol): -1712.317693786
Atomization enthalpy at 298.15 K (kcal/mol): -1722.393605799
Atomization free energy at 298.15 K (kcal/mol): -1578.577328125