Molecule SMILES: Cc1cc(cnc1)CO
Rotational constants A, B, C (GHz): 2.7679, 1.2293, 0.87683
Dipole moment mu (Debye): 1.4542
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1310.8427
Zero-point vibrational energy (Hartree): 0.148803
Internal energy at 0 K (Hartree): -402.008809
Internal energy at 298.15 K (Hartree): -402.000091
Enthalpy at 298.15 K (Hartree): -401.999147
Free energy at 298.15 K (Hartree): -402.043331
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1838.9201445721
Atomization energy at 298.15 K (kcal/mol): -1849.4478630651
Atomization enthalpy at 298.15 K (kcal/mol): -1859.523775078
Atomization free energy at 298.15 K (kcal/mol): -1717.7054860601