Molecule SMILES: C1NC2C3OCC1OC23
Rotational constants A, B, C (GHz): 2.27588, 2.22453, 1.90867
Dipole moment mu (Debye): 1.4656
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 855.0944
Zero-point vibrational energy (Hartree): 0.151545
Internal energy at 0 K (Hartree): -439.042951
Internal energy at 298.15 K (Hartree): -439.036319
Enthalpy at 298.15 K (Hartree): -439.035375
Free energy at 298.15 K (Hartree): -439.073714
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1723.6687040871
Atomization energy at 298.15 K (kcal/mol): -1735.504778845
Atomization enthalpy at 298.15 K (kcal/mol): -1745.580690858
Atomization free energy at 298.15 K (kcal/mol): -1599.839215572