Molecule SMILES: C1NC1C1OCC2OC12
Rotational constants A, B, C (GHz): 3.86085, 1.19668, 1.01606
Dipole moment mu (Debye): 0.6637
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1180.6265
Zero-point vibrational energy (Hartree): 0.148849
Internal energy at 0 K (Hartree): -439.032884
Internal energy at 298.15 K (Hartree): -439.025231
Enthalpy at 298.15 K (Hartree): -439.024286
Free energy at 298.15 K (Hartree): -439.06567
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1717.3515709841
Atomization energy at 298.15 K (kcal/mol): -1728.546959053
Atomization enthalpy at 298.15 K (kcal/mol): -1738.622243557
Atomization free energy at 298.15 K (kcal/mol): -1594.791533176