Molecule SMILES: N=C1NC2(CC2O1)C=O
Rotational constants A, B, C (GHz): 2.98211, 1.46138, 1.10629
Dipole moment mu (Debye): 4.0739
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1060.2173
Zero-point vibrational energy (Hartree): 0.112767
Internal energy at 0 K (Hartree): -453.953062
Internal energy at 298.15 K (Hartree): -453.945556
Enthalpy at 298.15 K (Hartree): -453.944612
Free energy at 298.15 K (Hartree): -453.985157
Heat capacity at 298.15 K (cal/mol K): 28.716
Atomization energy at 0 K (kcal/mol): -1519.000996156
Atomization energy at 298.15 K (kcal/mol): -1527.622342307
Atomization enthalpy at 298.15 K (kcal/mol): -1535.919266305
Atomization free energy at 298.15 K (kcal/mol): -1415.755685368