Molecule SMILES: Cc1ccc(=O)oc1
Rotational constants A, B, C (GHz): 5.56237, 1.552, 1.22263
Dipole moment mu (Debye): 4.8228
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 939.1595
Zero-point vibrational energy (Hartree): 0.107871
Internal energy at 0 K (Hartree): -382.606118
Internal energy at 298.15 K (Hartree): -382.599246
Enthalpy at 298.15 K (Hartree): -382.598302
Free energy at 298.15 K (Hartree): -382.637198
Heat capacity at 298.15 K (cal/mol K): 25.613
Atomization energy at 0 K (kcal/mol): -1502.68952721
Atomization energy at 298.15 K (kcal/mol): -1510.820788832
Atomization enthalpy at 298.15 K (kcal/mol): -1518.525344334
Atomization free energy at 298.15 K (kcal/mol): -1408.55062703