Molecule SMILES: CCc1cccnc1O
Rotational constants A, B, C (GHz): 2.78668, 1.44528, 1.02633
Dipole moment mu (Debye): 0.9344
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1174.3684
Zero-point vibrational energy (Hartree): 0.149819
Internal energy at 0 K (Hartree): -402.031361
Internal energy at 298.15 K (Hartree): -402.023289
Enthalpy at 298.15 K (Hartree): -402.022345
Free energy at 298.15 K (Hartree): -402.064142
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1853.0717275401
Atomization energy at 298.15 K (kcal/mol): -1864.0048168471
Atomization enthalpy at 298.15 K (kcal/mol): -1874.08072886
Atomization free energy at 298.15 K (kcal/mol): -1730.7645758591