Molecule SMILES: Cc1cc(=O)c(no1)O
Rotational constants A, B, C (GHz): 3.21276, 1.39959, 0.98083
Dipole moment mu (Debye): 3.5959
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1126.9266
Zero-point vibrational energy (Hartree): 0.100139
Internal energy at 0 K (Hartree): -473.831339
Internal energy at 298.15 K (Hartree): -473.823479
Enthalpy at 298.15 K (Hartree): -473.822534
Free energy at 298.15 K (Hartree): -473.86391
Heat capacity at 298.15 K (cal/mol K): 29.055
Atomization energy at 0 K (kcal/mol): -1454.8896566441
Atomization energy at 298.15 K (kcal/mol): -1462.400311865
Atomization enthalpy at 298.15 K (kcal/mol): -1470.1036123491
Atomization free energy at 298.15 K (kcal/mol): -1358.680604273