Molecule SMILES: COc1c[nH]nc1O
Rotational constants A, B, C (GHz): 3.51664, 1.89228, 1.24
Dipole moment mu (Debye): 2.9229
Isotropic polarizability alpha (Bohr^3): 60.06
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 919.6949
Zero-point vibrational energy (Hartree): 0.107754
Internal energy at 0 K (Hartree): -415.857931
Internal energy at 298.15 K (Hartree): -415.850248
Enthalpy at 298.15 K (Hartree): -415.849304
Free energy at 298.15 K (Hartree): -415.889967
Heat capacity at 298.15 K (cal/mol K): 27.631
Atomization energy at 0 K (kcal/mol): -1363.153488425
Atomization energy at 298.15 K (kcal/mol): -1370.77458523
Atomization enthalpy at 298.15 K (kcal/mol): -1378.479140732
Atomization free energy at 298.15 K (kcal/mol): -1268.998273011