Molecule SMILES: Cc1c(ccc(=O)o1)O
Rotational constants A, B, C (GHz): 2.98552, 1.43931, 0.97706
Dipole moment mu (Debye): 4.9022
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1133.8458
Zero-point vibrational energy (Hartree): 0.111188
Internal energy at 0 K (Hartree): -457.82642
Internal energy at 298.15 K (Hartree): -457.817843
Enthalpy at 298.15 K (Hartree): -457.816899
Free energy at 298.15 K (Hartree): -457.860495
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1600.4071112171
Atomization energy at 298.15 K (kcal/mol): -1608.357022738
Atomization enthalpy at 298.15 K (kcal/mol): -1616.653946736
Atomization free energy at 298.15 K (kcal/mol): -1498.7644584151