Molecule SMILES: NC12C3OC1C(O)C23O
Rotational constants A, B, C (GHz): 2.02998, 1.81887, 1.61899
Dipole moment mu (Debye): 2.6972
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 941.0447
Zero-point vibrational energy (Hartree): 0.123383
Internal energy at 0 K (Hartree): -474.923431
Internal energy at 298.15 K (Hartree): -474.915326
Enthalpy at 298.15 K (Hartree): -474.914382
Free energy at 298.15 K (Hartree): -474.955612
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -1512.335595558
Atomization energy at 298.15 K (kcal/mol): -1521.4696165621
Atomization enthalpy at 298.15 K (kcal/mol): -1530.359536565
Atomization free energy at 298.15 K (kcal/mol): -1402.510852905