Molecule SMILES: Cc1ccc([nH]1)CC=O
Rotational constants A, B, C (GHz): 3.21977, 1.06798, 0.84765
Dipole moment mu (Debye): 0.9837
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1359.2208
Zero-point vibrational energy (Hartree): 0.14722
Internal energy at 0 K (Hartree): -402.00544
Internal energy at 298.15 K (Hartree): -401.996307
Enthalpy at 298.15 K (Hartree): -401.995362
Free energy at 298.15 K (Hartree): -402.040739
Heat capacity at 298.15 K (cal/mol K): 32.502
Atomization energy at 0 K (kcal/mol): -1836.8060667511
Atomization energy at 298.15 K (kcal/mol): -1847.0733690091
Atomization enthalpy at 298.15 K (kcal/mol): -1857.148653513
Atomization free energy at 298.15 K (kcal/mol): -1716.0789827321