Molecule SMILES: N=C1COC(=O)N1
Rotational constants A, B, C (GHz): 6.7284, 2.29425, 1.7296
Dipole moment mu (Debye): 2.2858
Isotropic polarizability alpha (Bohr^3): 49.18
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 656.478
Zero-point vibrational energy (Hartree): 0.080572
Internal energy at 0 K (Hartree): -376.633716
Internal energy at 298.15 K (Hartree): -376.628022
Enthalpy at 298.15 K (Hartree): -376.627078
Free energy at 298.15 K (Hartree): -376.663421
Heat capacity at 298.15 K (cal/mol K): 20.546
Atomization energy at 0 K (kcal/mol): -1126.647228852
Atomization energy at 298.15 K (kcal/mol): -1132.850155317
Atomization enthalpy at 298.15 K (kcal/mol): -1138.776350313
Atomization free energy at 298.15 K (kcal/mol): -1053.527370136