Molecule SMILES: Cn1ccc(cc1=O)F
Rotational constants A, B, C (GHz): 3.33395, 1.31994, 0.95115
Dipole moment mu (Debye): 4.0026
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1140.1047
Zero-point vibrational energy (Hartree): 0.113034
Internal energy at 0 K (Hartree): -461.983534
Internal energy at 298.15 K (Hartree): -461.97582
Enthalpy at 298.15 K (Hartree): -461.974876
Free energy at 298.15 K (Hartree): -462.016067
Heat capacity at 298.15 K (cal/mol K): 28.757
Atomization energy at 0 K (kcal/mol): -1590.1667918461
Atomization energy at 298.15 K (kcal/mol): -1598.6582436341
Atomization enthalpy at 298.15 K (kcal/mol): -1606.9551676321
Atomization free energy at 298.15 K (kcal/mol): -1487.59166067