Molecule SMILES: N1C2C1C1OC3C(O1)C23
Rotational constants A, B, C (GHz): 3.05576, 2.11627, 1.9026
Dipole moment mu (Debye): 2.1453
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 790.2116
Zero-point vibrational energy (Hartree): 0.128167
Internal energy at 0 K (Hartree): -437.835351
Internal energy at 298.15 K (Hartree): -437.829746
Enthalpy at 298.15 K (Hartree): -437.828802
Free energy at 298.15 K (Hartree): -437.864998
Heat capacity at 298.15 K (cal/mol K): 24.425
Atomization energy at 0 K (kcal/mol): -1593.740455601
Atomization energy at 298.15 K (kcal/mol): -1604.443876614
Atomization enthalpy at 298.15 K (kcal/mol): -1613.333796617
Atomization free energy at 298.15 K (kcal/mol): -1482.581628814