Molecule SMILES: CC1=CC(=N)OC(=O)N1
Rotational constants A, B, C (GHz): 2.09276, 1.82551, 0.98097
Dipole moment mu (Debye): 4.8077
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1139.5176
Zero-point vibrational energy (Hartree): 0.113533
Internal energy at 0 K (Hartree): -454.025939
Internal energy at 298.15 K (Hartree): -454.017998
Enthalpy at 298.15 K (Hartree): -454.017054
Free energy at 298.15 K (Hartree): -454.058623
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -1564.7319695491
Atomization energy at 298.15 K (kcal/mol): -1573.080349285
Atomization enthalpy at 298.15 K (kcal/mol): -1581.377273283
Atomization free energy at 298.15 K (kcal/mol): -1461.8562615621