Molecule SMILES: C1NC23COC12C1OC31
Rotational constants A, B, C (GHz): 2.80701, 2.08304, 1.76375
Dipole moment mu (Debye): 1.3425
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 827.1237
Zero-point vibrational energy (Hartree): 0.125213
Internal energy at 0 K (Hartree): -437.747343
Internal energy at 298.15 K (Hartree): -437.740875
Enthalpy at 298.15 K (Hartree): -437.73993
Free energy at 298.15 K (Hartree): -437.777783
Heat capacity at 298.15 K (cal/mol K): 26.68
Atomization energy at 0 K (kcal/mol): -1538.514643529
Atomization energy at 298.15 K (kcal/mol): -1548.676524275
Atomization enthalpy at 298.15 K (kcal/mol): -1557.565816769
Atomization free energy at 298.15 K (kcal/mol): -1427.853431379