Molecule SMILES: Cc1cc(=O)c(c[nH]1)C
Rotational constants A, B, C (GHz): 3.16528, 1.31129, 0.93791
Dipole moment mu (Debye): 6.3826
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1245.1589
Zero-point vibrational energy (Hartree): 0.148369
Internal energy at 0 K (Hartree): -402.026941
Internal energy at 298.15 K (Hartree): -402.018153
Enthalpy at 298.15 K (Hartree): -402.017209
Free energy at 298.15 K (Hartree): -402.06026
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -1850.2981377601
Atomization energy at 298.15 K (kcal/mol): -1860.781930623
Atomization enthalpy at 298.15 K (kcal/mol): -1870.857842636
Atomization free energy at 298.15 K (kcal/mol): -1728.3285859211