Molecule SMILES: C1COc2c1nc(o2)N
Rotational constants A, B, C (GHz): 4.80325, 1.28203, 1.02697
Dipole moment mu (Debye): 0.9832
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1102.6181
Zero-point vibrational energy (Hartree): 0.115151
Internal energy at 0 K (Hartree): -453.957801
Internal energy at 298.15 K (Hartree): -453.950378
Enthalpy at 298.15 K (Hartree): -453.949433
Free energy at 298.15 K (Hartree): -453.989919
Heat capacity at 298.15 K (cal/mol K): 27.71
Atomization energy at 0 K (kcal/mol): -1521.974761307
Atomization energy at 298.15 K (kcal/mol): -1530.648190705
Atomization enthalpy at 298.15 K (kcal/mol): -1538.944487194
Atomization free energy at 298.15 K (kcal/mol): -1418.743883226