Molecule SMILES: Cc1c([nH]c(n1)C)OC
Rotational constants A, B, C (GHz): 2.62942, 1.28567, 0.91809
Dipole moment mu (Debye): 3.3787
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1315.3505
Zero-point vibrational energy (Hartree): 0.158135
Internal energy at 0 K (Hartree): -419.24877
Internal energy at 298.15 K (Hartree): -419.238787
Enthalpy at 298.15 K (Hartree): -419.237843
Free energy at 298.15 K (Hartree): -419.284254
Heat capacity at 298.15 K (cal/mol K): 34.889
Atomization energy at 0 K (kcal/mol): -1840.551040463
Atomization energy at 298.15 K (kcal/mol): -1851.1728853061
Atomization enthalpy at 298.15 K (kcal/mol): -1861.841793324
Atomization free energy at 298.15 K (kcal/mol): -1712.946457804