Molecule SMILES: NC(=O)C12OC1C1NC21
Rotational constants A, B, C (GHz): 3.68797, 1.37422, 1.14776
Dipole moment mu (Debye): 1.9401
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1038.3919
Zero-point vibrational energy (Hartree): 0.112018
Internal energy at 0 K (Hartree): -453.871071
Internal energy at 298.15 K (Hartree): -453.863461
Enthalpy at 298.15 K (Hartree): -453.862517
Free energy at 298.15 K (Hartree): -453.90324
Heat capacity at 298.15 K (cal/mol K): 29.466
Atomization energy at 0 K (kcal/mol): -1467.550905737
Atomization energy at 298.15 K (kcal/mol): -1476.106990952
Atomization enthalpy at 298.15 K (kcal/mol): -1484.40391495
Atomization free energy at 298.15 K (kcal/mol): -1364.352030615