Molecule SMILES: c1cc(=O)ocnc1=O
Rotational constants A, B, C (GHz): 3.31922, 1.44537, 1.09176
Dipole moment mu (Debye): 2.4313
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0969
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1014.7955
Zero-point vibrational energy (Hartree): 0.07778
Internal energy at 0 K (Hartree): -472.672634
Internal energy at 298.15 K (Hartree): -472.665533
Enthalpy at 298.15 K (Hartree): -472.664589
Free energy at 298.15 K (Hartree): -472.704899
Heat capacity at 298.15 K (cal/mol K): 25.563
Atomization energy at 0 K (kcal/mol): -1355.6434607131
Atomization energy at 298.15 K (kcal/mol): -1361.853289777
Atomization enthalpy at 298.15 K (kcal/mol): -1368.37122576
Atomization free energy at 298.15 K (kcal/mol): -1272.61335236