Molecule SMILES: Cc1cc(oc(=O)n1)C
Rotational constants A, B, C (GHz): 2.08824, 1.76923, 0.96925
Dipole moment mu (Debye): 6.0559
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1184.2295
Zero-point vibrational energy (Hartree): 0.123021
Internal energy at 0 K (Hartree): -437.964018
Internal energy at 298.15 K (Hartree): -437.955446
Enthalpy at 298.15 K (Hartree): -437.954502
Free energy at 298.15 K (Hartree): -437.997671
Heat capacity at 298.15 K (cal/mol K): 30.818
Atomization energy at 0 K (kcal/mol): -1674.4801561041
Atomization energy at 298.15 K (kcal/mol): -1683.3217579141
Atomization enthalpy at 298.15 K (kcal/mol): -1692.211677917
Atomization free energy at 298.15 K (kcal/mol): -1565.8351303711