Molecule SMILES: Cc1cccc(n1)CO
Rotational constants A, B, C (GHz): 3.47724, 1.13367, 0.8641
Dipole moment mu (Debye): 0.3357
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1324.5745
Zero-point vibrational energy (Hartree): 0.148132
Internal energy at 0 K (Hartree): -402.013428
Internal energy at 298.15 K (Hartree): -402.004533
Enthalpy at 298.15 K (Hartree): -402.003589
Free energy at 298.15 K (Hartree): -402.04815
Heat capacity at 298.15 K (cal/mol K): 32.011
Atomization energy at 0 K (kcal/mol): -1841.818608643
Atomization energy at 298.15 K (kcal/mol): -1852.235258043
Atomization enthalpy at 298.15 K (kcal/mol): -1862.311170056
Atomization free energy at 298.15 K (kcal/mol): -1720.729451931