Molecule SMILES: N=C1NC(=O)C(O1)C=O
Rotational constants A, B, C (GHz): 2.30748, 1.67848, 1.08108
Dipole moment mu (Debye): 1.7365
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1048.0043
Zero-point vibrational energy (Hartree): 0.089171
Internal energy at 0 K (Hartree): -489.940984
Internal energy at 298.15 K (Hartree): -489.933329
Enthalpy at 298.15 K (Hartree): -489.932385
Free energy at 298.15 K (Hartree): -489.973989
Heat capacity at 298.15 K (cal/mol K): 27.301
Atomization energy at 0 K (kcal/mol): -1375.088709605
Atomization energy at 298.15 K (kcal/mol): -1381.838823918
Atomization enthalpy at 298.15 K (kcal/mol): -1388.949755906
Atomization free energy at 298.15 K (kcal/mol): -1285.529370107