Molecule SMILES: COc1c(nc[nH]1)O
Rotational constants A, B, C (GHz): 3.47804, 2.01692, 1.3242
Dipole moment mu (Debye): 2.1639
Isotropic polarizability alpha (Bohr^3): 60.22
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 878.1124
Zero-point vibrational energy (Hartree): 0.107824
Internal energy at 0 K (Hartree): -415.876825
Internal energy at 298.15 K (Hartree): -415.869137
Enthalpy at 298.15 K (Hartree): -415.868193
Free energy at 298.15 K (Hartree): -415.909213
Heat capacity at 298.15 K (cal/mol K): 27.487
Atomization energy at 0 K (kcal/mol): -1375.0096434711
Atomization energy at 298.15 K (kcal/mol): -1382.6276027311
Atomization enthalpy at 298.15 K (kcal/mol): -1390.3321582331
Atomization free energy at 298.15 K (kcal/mol): -1281.0753112251