Molecule SMILES: C1NC11C2OC3C2OC13
Rotational constants A, B, C (GHz): 3.20133, 1.89509, 1.53327
Dipole moment mu (Debye): 1.4036
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 870.8133
Zero-point vibrational energy (Hartree): 0.126053
Internal energy at 0 K (Hartree): -437.783824
Internal energy at 298.15 K (Hartree): -437.777639
Enthalpy at 298.15 K (Hartree): -437.776695
Free energy at 298.15 K (Hartree): -437.814221
Heat capacity at 298.15 K (cal/mol K): 25.728
Atomization energy at 0 K (kcal/mol): -1561.406799358
Atomization energy at 298.15 K (kcal/mol): -1571.746265151
Atomization enthalpy at 298.15 K (kcal/mol): -1580.636185154
Atomization free energy at 298.15 K (kcal/mol): -1450.718604321