Molecule SMILES: C1OCC2OC3C1NC23
Rotational constants A, B, C (GHz): 2.49191, 2.17191, 1.75212
Dipole moment mu (Debye): 2.8968
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 862.9461
Zero-point vibrational energy (Hartree): 0.151094
Internal energy at 0 K (Hartree): -439.020573
Internal energy at 298.15 K (Hartree): -439.014131
Enthalpy at 298.15 K (Hartree): -439.013186
Free energy at 298.15 K (Hartree): -439.051082
Heat capacity at 298.15 K (cal/mol K): 26.88
Atomization energy at 0 K (kcal/mol): -1709.6263076851
Atomization energy at 298.15 K (kcal/mol): -1721.5816091531
Atomization enthalpy at 298.15 K (kcal/mol): -1731.656893657
Atomization free energy at 298.15 K (kcal/mol): -1585.637431884