Molecule SMILES: OC12C3OC1C1NC3C21
Rotational constants A, B, C (GHz): 3.1543, 1.94444, 1.75284
Dipole moment mu (Debye): 1.3347
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 822.6301
Zero-point vibrational energy (Hartree): 0.126562
Internal energy at 0 K (Hartree): -437.788291
Internal energy at 298.15 K (Hartree): -437.782249
Enthalpy at 298.15 K (Hartree): -437.781305
Free energy at 298.15 K (Hartree): -437.818295
Heat capacity at 298.15 K (cal/mol K): 25.906
Atomization energy at 0 K (kcal/mol): -1564.2098820611
Atomization energy at 298.15 K (kcal/mol): -1574.639081641
Atomization enthalpy at 298.15 K (kcal/mol): -1583.529001644
Atomization free energy at 298.15 K (kcal/mol): -1453.275075987