Molecule SMILES: CCc1ncc(o1)N
Rotational constants A, B, C (GHz): 4.61685, 1.42685, 1.16345
Dipole moment mu (Debye): 2.5795
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1038.5167
Zero-point vibrational energy (Hartree): 0.131447
Internal energy at 0 K (Hartree): -379.961985
Internal energy at 298.15 K (Hartree): -379.954022
Enthalpy at 298.15 K (Hartree): -379.953078
Free energy at 298.15 K (Hartree): -379.994736
Heat capacity at 298.15 K (cal/mol K): 28.792
Atomization energy at 0 K (kcal/mol): -1564.7815427601
Atomization energy at 298.15 K (kcal/mol): -1574.0046700421
Atomization enthalpy at 298.15 K (kcal/mol): -1582.895217554
Atomization free energy at 298.15 K (kcal/mol): -1457.960058181