Molecule SMILES: c1cocc1C(=O)N
Rotational constants A, B, C (GHz): 5.16785, 1.54323, 1.19813
Dipole moment mu (Debye): 3.0276
Isotropic polarizability alpha (Bohr^3): 60.58
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 921.7988
Zero-point vibrational energy (Hartree): 0.097114
Internal energy at 0 K (Hartree): -398.659452
Internal energy at 298.15 K (Hartree): -398.652618
Enthalpy at 298.15 K (Hartree): -398.651674
Free energy at 298.15 K (Hartree): -398.690883
Heat capacity at 298.15 K (cal/mol K): 25.297
Atomization energy at 0 K (kcal/mol): -1387.552920872
Atomization energy at 298.15 K (kcal/mol): -1394.818847583
Atomization enthalpy at 298.15 K (kcal/mol): -1401.93040708
Atomization free energy at 298.15 K (kcal/mol): -1300.011650318