Molecule SMILES: CCOc1noc(=O)o1
Rotational constants A, B, C (GHz): 6.61748, 0.85201, 0.76205
Dipole moment mu (Debye): 5.1896
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1423.5425
Zero-point vibrational energy (Hartree): 0.099757
Internal energy at 0 K (Hartree): -510.976747
Internal energy at 298.15 K (Hartree): -510.968673
Enthalpy at 298.15 K (Hartree): -510.967728
Free energy at 298.15 K (Hartree): -511.010388
Heat capacity at 298.15 K (cal/mol K): 28.184
Atomization energy at 0 K (kcal/mol): -1409.4586325531
Atomization energy at 298.15 K (kcal/mol): -1416.8343733391
Atomization enthalpy at 298.15 K (kcal/mol): -1424.5376738231
Atomization free energy at 298.15 K (kcal/mol): -1313.66499114