Molecule SMILES: C1C(CO1)C(=O)N
Rotational constants A, B, C (GHz): 5.9322, 1.79152, 1.71655
Dipole moment mu (Debye): 4.5659
Isotropic polarizability alpha (Bohr^3): 53.78
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 753.0696
Zero-point vibrational energy (Hartree): 0.113726
Internal energy at 0 K (Hartree): -361.720579
Internal energy at 298.15 K (Hartree): -361.713254
Enthalpy at 298.15 K (Hartree): -361.712309
Free energy at 298.15 K (Hartree): -361.753364
Heat capacity at 298.15 K (cal/mol K): 24.832
Atomization energy at 0 K (kcal/mol): -1329.416094549
Atomization energy at 298.15 K (kcal/mol): -1337.261839576
Atomization enthalpy at 298.15 K (kcal/mol): -1344.966395078
Atomization free energy at 298.15 K (kcal/mol): -1238.480627814