Molecule SMILES: NC(=O)C(CO)OC=O
Rotational constants A, B, C (GHz): 2.05791, 1.30581, 0.92439
Dipole moment mu (Debye): 3.8049
Isotropic polarizability alpha (Bohr^3): 63.21
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1249.6604
Zero-point vibrational energy (Hartree): 0.122959
Internal energy at 0 K (Hartree): -512.205483
Internal energy at 298.15 K (Hartree): -512.196037
Enthalpy at 298.15 K (Hartree): -512.195093
Free energy at 298.15 K (Hartree): -512.240765
Heat capacity at 298.15 K (cal/mol K): 33.072
Atomization energy at 0 K (kcal/mol): -1552.649911263
Atomization energy at 298.15 K (kcal/mol): -1560.9418151891
Atomization enthalpy at 298.15 K (kcal/mol): -1569.8317351921
Atomization free energy at 298.15 K (kcal/mol): -1444.515050347