Molecule SMILES: N=C1OC2CC(=O)NC12
Rotational constants A, B, C (GHz): 3.45536, 1.3624, 1.16271
Dipole moment mu (Debye): 3.0793
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1037.1811
Zero-point vibrational energy (Hartree): 0.114858
Internal energy at 0 K (Hartree): -453.987446
Internal energy at 298.15 K (Hartree): -453.980359
Enthalpy at 298.15 K (Hartree): -453.979415
Free energy at 298.15 K (Hartree): -454.01944
Heat capacity at 298.15 K (cal/mol K): 27.097
Atomization energy at 0 K (kcal/mol): -1540.577265612
Atomization energy at 298.15 K (kcal/mol): -1549.4615380341
Atomization enthalpy at 298.15 K (kcal/mol): -1557.758462032
Atomization free energy at 298.15 K (kcal/mol): -1437.268576415