Molecule SMILES: C1OC11C2OC1C1NC21
Rotational constants A, B, C (GHz): 3.09624, 1.87746, 1.52225
Dipole moment mu (Debye): 1.5953
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 882.7303
Zero-point vibrational energy (Hartree): 0.125491
Internal energy at 0 K (Hartree): -437.775412
Internal energy at 298.15 K (Hartree): -437.769047
Enthalpy at 298.15 K (Hartree): -437.768102
Free energy at 298.15 K (Hartree): -437.805865
Heat capacity at 298.15 K (cal/mol K): 26.482
Atomization energy at 0 K (kcal/mol): -1556.1281936501
Atomization energy at 298.15 K (kcal/mol): -1566.354707823
Atomization enthalpy at 298.15 K (kcal/mol): -1575.244000317
Atomization free energy at 298.15 K (kcal/mol): -1445.475139117