Molecule SMILES: Cn1cccc(c1=O)F
Rotational constants A, B, C (GHz): 2.44837, 1.80176, 1.04466
Dipole moment mu (Debye): 4.7089
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1063.2008
Zero-point vibrational energy (Hartree): 0.113125
Internal energy at 0 K (Hartree): -461.976537
Internal energy at 298.15 K (Hartree): -461.968821
Enthalpy at 298.15 K (Hartree): -461.967877
Free energy at 298.15 K (Hartree): -462.008999
Heat capacity at 298.15 K (cal/mol K): 28.725
Atomization energy at 0 K (kcal/mol): -1585.7761113731
Atomization energy at 298.15 K (kcal/mol): -1594.266308143
Atomization enthalpy at 298.15 K (kcal/mol): -1602.5632321411
Atomization free energy at 298.15 K (kcal/mol): -1483.1564270581