Molecule SMILES: CCc1cnc([nH]1)OC
Rotational constants A, B, C (GHz): 4.73888, 0.88824, 0.78952
Dipole moment mu (Debye): 2.2294
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1496.8104
Zero-point vibrational energy (Hartree): 0.159927
Internal energy at 0 K (Hartree): -419.251081
Internal energy at 298.15 K (Hartree): -419.241723
Enthalpy at 298.15 K (Hartree): -419.240779
Free energy at 298.15 K (Hartree): -419.285767
Heat capacity at 298.15 K (cal/mol K): 33.508
Atomization energy at 0 K (kcal/mol): -1842.001213762
Atomization energy at 298.15 K (kcal/mol): -1853.01525173
Atomization enthalpy at 298.15 K (kcal/mol): -1863.684159748
Atomization free energy at 298.15 K (kcal/mol): -1713.8958789211