Molecule SMILES: OC1C2NC2C2OCC12
Rotational constants A, B, C (GHz): 2.53124, 1.94367, 1.43387
Dipole moment mu (Debye): 2.564
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 939.58
Zero-point vibrational energy (Hartree): 0.150551
Internal energy at 0 K (Hartree): -439.037453
Internal energy at 298.15 K (Hartree): -439.030415
Enthalpy at 298.15 K (Hartree): -439.029471
Free energy at 298.15 K (Hartree): -439.068959
Heat capacity at 298.15 K (cal/mol K): 28.42
Atomization energy at 0 K (kcal/mol): -1720.2186596051
Atomization energy at 298.15 K (kcal/mol): -1731.7999657091
Atomization enthalpy at 298.15 K (kcal/mol): -1741.875877722
Atomization free energy at 298.15 K (kcal/mol): -1596.855410277