Molecule SMILES: CNc1cc(=O)ocn1
Rotational constants A, B, C (GHz): 4.09587, 1.13465, 0.89353
Dipole moment mu (Debye): 5.2886
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1234.7705
Zero-point vibrational energy (Hartree): 0.113553
Internal energy at 0 K (Hartree): -454.012507
Internal energy at 298.15 K (Hartree): -454.004241
Enthalpy at 298.15 K (Hartree): -454.003297
Free energy at 298.15 K (Hartree): -454.046852
Heat capacity at 298.15 K (cal/mol K): 29.283
Atomization energy at 0 K (kcal/mol): -1556.3032686611
Atomization energy at 298.15 K (kcal/mol): -1564.447707972
Atomization enthalpy at 298.15 K (kcal/mol): -1572.74463197
Atomization free energy at 298.15 K (kcal/mol): -1454.469853123