Molecule SMILES: CCc1nccc(=O)o1
Rotational constants A, B, C (GHz): 3.70909, 1.17793, 0.90389
Dipole moment mu (Debye): 2.7862
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1250.6741
Zero-point vibrational energy (Hartree): 0.124487
Internal energy at 0 K (Hartree): -437.960437
Internal energy at 298.15 K (Hartree): -437.952316
Enthalpy at 298.15 K (Hartree): -437.951372
Free energy at 298.15 K (Hartree): -437.993748
Heat capacity at 298.15 K (cal/mol K): 29.534
Atomization energy at 0 K (kcal/mol): -1672.2330463751
Atomization energy at 298.15 K (kcal/mol): -1681.3576547441
Atomization enthalpy at 298.15 K (kcal/mol): -1690.247574747
Atomization free energy at 298.15 K (kcal/mol): -1563.373412564