Molecule SMILES: Cc1cc(c(=O)oc1)C
Rotational constants A, B, C (GHz): 3.01036, 1.36791, 0.95155
Dipole moment mu (Debye): 4.4475
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1216.1297
Zero-point vibrational energy (Hartree): 0.135499
Internal energy at 0 K (Hartree): -421.90266
Internal energy at 298.15 K (Hartree): -421.894149
Enthalpy at 298.15 K (Hartree): -421.893205
Free energy at 298.15 K (Hartree): -421.93574
Heat capacity at 298.15 K (cal/mol K): 31.511
Atomization energy at 0 K (kcal/mol): -1784.5816302261
Atomization energy at 298.15 K (kcal/mol): -1794.350690338
Atomization enthalpy at 298.15 K (kcal/mol): -1803.8336063461
Atomization free energy at 298.15 K (kcal/mol): -1669.199667869