Molecule SMILES: C1C2NC3COC2OC13
Rotational constants A, B, C (GHz): 2.82421, 2.17591, 1.97175
Dipole moment mu (Debye): 1.0488
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 808.5577
Zero-point vibrational energy (Hartree): 0.153596
Internal energy at 0 K (Hartree): -439.076671
Internal energy at 298.15 K (Hartree): -439.071053
Enthalpy at 298.15 K (Hartree): -439.070109
Free energy at 298.15 K (Hartree): -439.106282
Heat capacity at 298.15 K (cal/mol K): 25.092
Atomization energy at 0 K (kcal/mol): -1744.828307567
Atomization energy at 298.15 K (kcal/mol): -1757.300676451
Atomization enthalpy at 298.15 K (kcal/mol): -1767.376588464
Atomization free energy at 298.15 K (kcal/mol): -1620.275928684