Molecule SMILES: COc1noc(=O)o1
Rotational constants A, B, C (GHz): 7.29538, 1.40893, 1.18981
Dipole moment mu (Debye): 4.7537
Isotropic polarizability alpha (Bohr^3): 49.04
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 919.5078
Zero-point vibrational energy (Hartree): 0.071607
Internal energy at 0 K (Hartree): -471.68181
Internal energy at 298.15 K (Hartree): -471.675075
Enthalpy at 298.15 K (Hartree): -471.674131
Free energy at 298.15 K (Hartree): -471.713159
Heat capacity at 298.15 K (cal/mol K): 23.184
Atomization energy at 0 K (kcal/mol): -1128.573681482
Atomization energy at 298.15 K (kcal/mol): -1134.123371078
Atomization enthalpy at 298.15 K (kcal/mol): -1140.048938565
Atomization free energy at 298.15 K (kcal/mol): -1053.839869618