Molecule SMILES: COc1c(nc[nH]1)OC
Rotational constants A, B, C (GHz): 2.14634, 1.69067, 0.97825
Dipole moment mu (Debye): 2.0044
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.1798
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1187.1725
Zero-point vibrational energy (Hartree): 0.135841
Internal energy at 0 K (Hartree): -455.153353
Internal energy at 298.15 K (Hartree): -455.144145
Enthalpy at 298.15 K (Hartree): -455.143201
Free energy at 298.15 K (Hartree): -455.188366
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1644.3427813611
Atomization energy at 298.15 K (kcal/mol): -1653.673212682
Atomization enthalpy at 298.15 K (kcal/mol): -1663.15612869
Atomization free energy at 298.15 K (kcal/mol): -1529.557580063