Molecule SMILES: C1NC11C2OC2C2OC12
Rotational constants A, B, C (GHz): 2.99508, 1.76821, 1.40193
Dipole moment mu (Debye): 2.6283
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 927.9152
Zero-point vibrational energy (Hartree): 0.125281
Internal energy at 0 K (Hartree): -437.808051
Internal energy at 298.15 K (Hartree): -437.801374
Enthalpy at 298.15 K (Hartree): -437.80043
Free energy at 298.15 K (Hartree): -437.839023
Heat capacity at 298.15 K (cal/mol K): 26.912
Atomization energy at 0 K (kcal/mol): -1576.609459901
Atomization energy at 298.15 K (kcal/mol): -1586.640191266
Atomization enthalpy at 298.15 K (kcal/mol): -1595.530111269
Atomization free energy at 298.15 K (kcal/mol): -1466.282082539