Molecule SMILES: c1cc(ncc1O)F
Rotational constants A, B, C (GHz): 5.85493, 1.5072, 1.19864
Dipole moment mu (Debye): 4.054
Isotropic polarizability alpha (Bohr^3): 59.3
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 887.6782
Zero-point vibrational energy (Hartree): 0.084836
Internal energy at 0 K (Hartree): -422.6859
Internal energy at 298.15 K (Hartree): -422.679748
Enthalpy at 298.15 K (Hartree): -422.678804
Free energy at 298.15 K (Hartree): -422.716127
Heat capacity at 298.15 K (cal/mol K): 23.625
Atomization energy at 0 K (kcal/mol): -1307.589449002
Atomization energy at 298.15 K (kcal/mol): -1314.394784107
Atomization enthalpy at 298.15 K (kcal/mol): -1320.913347599
Atomization free energy at 298.15 K (kcal/mol): -1226.065362249