Molecule SMILES: COCc1nc(no1)O
Rotational constants A, B, C (GHz): 4.68619, 0.93709, 0.88778
Dipole moment mu (Debye): 3.3666
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1300.588
Zero-point vibrational energy (Hartree): 0.11213
Internal energy at 0 K (Hartree): -491.069317
Internal energy at 298.15 K (Hartree): -491.060905
Enthalpy at 298.15 K (Hartree): -491.059961
Free energy at 298.15 K (Hartree): -491.103709
Heat capacity at 298.15 K (cal/mol K): 29.357
Atomization energy at 0 K (kcal/mol): -1455.2762021881
Atomization energy at 298.15 K (kcal/mol): -1463.328397676
Atomization enthalpy at 298.15 K (kcal/mol): -1471.625321674
Atomization free energy at 298.15 K (kcal/mol): -1353.216255901