Molecule SMILES: Cc1c(c(ccn1)F)O
Rotational constants A, B, C (GHz): 2.39179, 1.78284, 1.02791
Dipole moment mu (Debye): 1.7415
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1077.5082
Zero-point vibrational energy (Hartree): 0.112422
Internal energy at 0 K (Hartree): -461.97723
Internal energy at 298.15 K (Hartree): -461.969388
Enthalpy at 298.15 K (Hartree): -461.968443
Free energy at 298.15 K (Hartree): -462.009596
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1586.2109751101
Atomization energy at 298.15 K (kcal/mol): -1594.6221057461
Atomization enthalpy at 298.15 K (kcal/mol): -1602.918402235
Atomization free energy at 298.15 K (kcal/mol): -1483.5310499311