Molecule SMILES: c1coc(c(c1=O)O)N
Rotational constants A, B, C (GHz): 2.42255, 1.89406, 1.06415
Dipole moment mu (Debye): 4.1564
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1032.4559
Zero-point vibrational energy (Hartree): 0.102191
Internal energy at 0 K (Hartree): -473.876082
Internal energy at 298.15 K (Hartree): -473.868507
Enthalpy at 298.15 K (Hartree): -473.867562
Free energy at 298.15 K (Hartree): -473.907869
Heat capacity at 298.15 K (cal/mol K): 29.223
Atomization energy at 0 K (kcal/mol): -1482.966291831
Atomization energy at 298.15 K (kcal/mol): -1490.655787117
Atomization enthalpy at 298.15 K (kcal/mol): -1498.359087601
Atomization free energy at 298.15 K (kcal/mol): -1386.265272404