Molecule SMILES: CCc1ncc(nn1)O
Rotational constants A, B, C (GHz): 4.77301, 1.03136, 0.90585
Dipole moment mu (Debye): 1.155
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1278.779
Zero-point vibrational energy (Hartree): 0.124989
Internal energy at 0 K (Hartree): -434.09533
Internal energy at 298.15 K (Hartree): -434.087295
Enthalpy at 298.15 K (Hartree): -434.086351
Free energy at 298.15 K (Hartree): -434.128732
Heat capacity at 298.15 K (cal/mol K): 29.568
Atomization energy at 0 K (kcal/mol): -1596.004508073
Atomization energy at 298.15 K (kcal/mol): -1605.182454707
Atomization enthalpy at 298.15 K (kcal/mol): -1614.07237471
Atomization free energy at 298.15 K (kcal/mol): -1486.841787415