Molecule SMILES: CC1NC2C3OC1OC23
Rotational constants A, B, C (GHz): 2.99807, 1.80185, 1.62184
Dipole moment mu (Debye): 1.4641
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 908.1048
Zero-point vibrational energy (Hartree): 0.150286
Internal energy at 0 K (Hartree): -439.058781
Internal energy at 298.15 K (Hartree): -439.05187
Enthalpy at 298.15 K (Hartree): -439.050926
Free energy at 298.15 K (Hartree): -439.089923
Heat capacity at 298.15 K (cal/mol K): 28.28
Atomization energy at 0 K (kcal/mol): -1733.6021715571
Atomization energy at 298.15 K (kcal/mol): -1745.263171304
Atomization enthalpy at 298.15 K (kcal/mol): -1755.339083317
Atomization free energy at 298.15 K (kcal/mol): -1610.010508953