Molecule SMILES: Cc1c(nc([nH]1)C)OC
Rotational constants A, B, C (GHz): 2.23724, 1.45812, 0.89764
Dipole moment mu (Debye): 2.6039
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.1788
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1318.147
Zero-point vibrational energy (Hartree): 0.15842
Internal energy at 0 K (Hartree): -419.256008
Internal energy at 298.15 K (Hartree): -419.245977
Enthalpy at 298.15 K (Hartree): -419.245033
Free energy at 298.15 K (Hartree): -419.291881
Heat capacity at 298.15 K (cal/mol K): 34.799
Atomization energy at 0 K (kcal/mol): -1845.092950605
Atomization energy at 298.15 K (kcal/mol): -1855.684675016
Atomization enthalpy at 298.15 K (kcal/mol): -1866.353583034
Atomization free energy at 298.15 K (kcal/mol): -1717.7324689471