Molecule SMILES: N=C1OCC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.9957, 1.50696, 1.01555
Dipole moment mu (Debye): 2.7634
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1061.2203
Zero-point vibrational energy (Hartree): 0.090358
Internal energy at 0 K (Hartree): -489.946165
Internal energy at 298.15 K (Hartree): -489.938691
Enthalpy at 298.15 K (Hartree): -489.937746
Free energy at 298.15 K (Hartree): -489.978971
Heat capacity at 298.15 K (cal/mol K): 26.923
Atomization energy at 0 K (kcal/mol): -1378.3398337341
Atomization energy at 298.15 K (kcal/mol): -1385.203527176
Atomization enthalpy at 298.15 K (kcal/mol): -1392.313831655
Atomization free energy at 298.15 K (kcal/mol): -1288.655619945