Molecule SMILES: C1C2OCOC1C1NC21
Rotational constants A, B, C (GHz): 2.94925, 1.88724, 1.65726
Dipole moment mu (Debye): 2.0825
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 876.1769
Zero-point vibrational energy (Hartree): 0.152274
Internal energy at 0 K (Hartree): -439.056988
Internal energy at 298.15 K (Hartree): -439.050751
Enthalpy at 298.15 K (Hartree): -439.049807
Free energy at 298.15 K (Hartree): -439.087202
Heat capacity at 298.15 K (cal/mol K): 26.696
Atomization energy at 0 K (kcal/mol): -1732.4770479201
Atomization energy at 298.15 K (kcal/mol): -1744.560988733
Atomization enthalpy at 298.15 K (kcal/mol): -1754.636900746
Atomization free energy at 298.15 K (kcal/mol): -1608.303056964