Molecule SMILES: OC1C2NC3C1(O)C23O
Rotational constants A, B, C (GHz): 2.43685, 1.75608, 1.36978
Dipole moment mu (Debye): 3.2151
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 961.6403
Zero-point vibrational energy (Hartree): 0.124139
Internal energy at 0 K (Hartree): -474.928224
Internal energy at 298.15 K (Hartree): -474.920441
Enthalpy at 298.15 K (Hartree): -474.919497
Free energy at 298.15 K (Hartree): -474.959965
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1515.3432461951
Atomization energy at 298.15 K (kcal/mol): -1524.679325097
Atomization enthalpy at 298.15 K (kcal/mol): -1533.5692451
Atomization free energy at 298.15 K (kcal/mol): -1405.2423995821