Molecule SMILES: Cc1ccc(=O)on1
Rotational constants A, B, C (GHz): 5.5925, 1.60094, 1.25435
Dipole moment mu (Debye): 5.4891
Isotropic polarizability alpha (Bohr^3): 63.74
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0844
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 907.1501
Zero-point vibrational energy (Hartree): 0.095186
Internal energy at 0 K (Hartree): -398.613502
Internal energy at 298.15 K (Hartree): -398.606682
Enthalpy at 298.15 K (Hartree): -398.605738
Free energy at 298.15 K (Hartree): -398.644577
Heat capacity at 298.15 K (cal/mol K): 25.096
Atomization energy at 0 K (kcal/mol): -1358.718882322
Atomization energy at 298.15 K (kcal/mol): -1365.993594159
Atomization enthalpy at 298.15 K (kcal/mol): -1373.105153656
Atomization free energy at 298.15 K (kcal/mol): -1270.954218564