Molecule SMILES: Cc1ccc([nH]c1=O)C
Rotational constants A, B, C (GHz): 3.1348, 1.33961, 0.94952
Dipole moment mu (Debye): 3.9721
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1234.4436
Zero-point vibrational energy (Hartree): 0.148634
Internal energy at 0 K (Hartree): -402.042954
Internal energy at 298.15 K (Hartree): -402.034355
Enthalpy at 298.15 K (Hartree): -402.033411
Free energy at 298.15 K (Hartree): -402.076069
Heat capacity at 298.15 K (cal/mol K): 32.251
Atomization energy at 0 K (kcal/mol): -1860.3464393771
Atomization energy at 298.15 K (kcal/mol): -1870.9488314411
Atomization enthalpy at 298.15 K (kcal/mol): -1881.024743454
Atomization free energy at 298.15 K (kcal/mol): -1738.2488757021