Molecule SMILES: OC1C2NC(=O)OC12
Rotational constants A, B, C (GHz): 3.87983, 1.97306, 1.89062
Dipole moment mu (Debye): 4.2551
Isotropic polarizability alpha (Bohr^3): 52.96
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 735.0302
Zero-point vibrational energy (Hartree): 0.096564
Internal energy at 0 K (Hartree): -435.752968
Internal energy at 298.15 K (Hartree): -435.746386
Enthalpy at 298.15 K (Hartree): -435.745442
Free energy at 298.15 K (Hartree): -435.783755
Heat capacity at 298.15 K (cal/mol K): 24.609
Atomization energy at 0 K (kcal/mol): -1309.559199753
Atomization energy at 298.15 K (kcal/mol): -1316.982631223
Atomization enthalpy at 298.15 K (kcal/mol): -1324.09419072
Atomization free energy at 298.15 K (kcal/mol): -1221.357789731