Molecule SMILES: COc1c(=O)ncon1
Rotational constants A, B, C (GHz): 2.76884, 1.64545, 1.03887
Dipole moment mu (Debye): 3.5019
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1058.2298
Zero-point vibrational energy (Hartree): 0.08899
Internal energy at 0 K (Hartree): -489.868418
Internal energy at 298.15 K (Hartree): -489.860836
Enthalpy at 298.15 K (Hartree): -489.859892
Free energy at 298.15 K (Hartree): -489.901009
Heat capacity at 298.15 K (cal/mol K): 26.96
Atomization energy at 0 K (kcal/mol): -1329.5528915111
Atomization energy at 298.15 K (kcal/mol): -1336.348813981
Atomization enthalpy at 298.15 K (kcal/mol): -1343.459745969
Atomization free energy at 298.15 K (kcal/mol): -1239.733763287