Molecule SMILES: Cc1c(c(ccn1)O)F
Rotational constants A, B, C (GHz): 2.35257, 1.82484, 1.03425
Dipole moment mu (Debye): 1.4442
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1077.5671
Zero-point vibrational energy (Hartree): 0.11254
Internal energy at 0 K (Hartree): -461.979182
Internal energy at 298.15 K (Hartree): -461.971266
Enthalpy at 298.15 K (Hartree): -461.970321
Free energy at 298.15 K (Hartree): -462.01209
Heat capacity at 298.15 K (cal/mol K): 29.435
Atomization energy at 0 K (kcal/mol): -1587.435872678
Atomization energy at 298.15 K (kcal/mol): -1595.8005676481
Atomization enthalpy at 298.15 K (kcal/mol): -1604.0968641371
Atomization free energy at 298.15 K (kcal/mol): -1485.096057377