Molecule SMILES: CCc1nccc(n1)F
Rotational constants A, B, C (GHz): 2.92906, 1.26309, 0.94387
Dipole moment mu (Debye): 1.3121
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1214.9833
Zero-point vibrational energy (Hartree): 0.125065
Internal energy at 0 K (Hartree): -442.104988
Internal energy at 298.15 K (Hartree): -442.097126
Enthalpy at 298.15 K (Hartree): -442.096182
Free energy at 298.15 K (Hartree): -442.138655
Heat capacity at 298.15 K (cal/mol K): 28.727
Atomization energy at 0 K (kcal/mol): -1654.109331437
Atomization energy at 298.15 K (kcal/mol): -1663.3964646371
Atomization enthalpy at 298.15 K (kcal/mol): -1672.28638464
Atomization free energy at 298.15 K (kcal/mol): -1545.5082313341