Molecule SMILES: Cc1ccc(oc1=O)C
Rotational constants A, B, C (GHz): 3.17187, 1.37285, 0.96958
Dipole moment mu (Debye): 4.1273
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1202.5813
Zero-point vibrational energy (Hartree): 0.135392
Internal energy at 0 K (Hartree): -421.908836
Internal energy at 298.15 K (Hartree): -421.900334
Enthalpy at 298.15 K (Hartree): -421.89939
Free energy at 298.15 K (Hartree): -421.941904
Heat capacity at 298.15 K (cal/mol K): 31.499
Atomization energy at 0 K (kcal/mol): -1788.4571258101
Atomization energy at 298.15 K (kcal/mol): -1798.2318335031
Atomization enthalpy at 298.15 K (kcal/mol): -1807.714749511
Atomization free energy at 298.15 K (kcal/mol): -1673.0676333451