Molecule SMILES: c1c(c(c(nn1)N)O)F
Rotational constants A, B, C (GHz): 2.42225, 1.84117, 1.04679
Dipole moment mu (Debye): 3.9579
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1019.3107
Zero-point vibrational energy (Hartree): 0.089622
Internal energy at 0 K (Hartree): -494.049096
Internal energy at 298.15 K (Hartree): -494.041671
Enthalpy at 298.15 K (Hartree): -494.040727
Free energy at 298.15 K (Hartree): -494.080725
Heat capacity at 298.15 K (cal/mol K): 28.602
Atomization energy at 0 K (kcal/mol): -1334.099194216
Atomization energy at 298.15 K (kcal/mol): -1340.993635599
Atomization enthalpy at 298.15 K (kcal/mol): -1348.104567587
Atomization free energy at 298.15 K (kcal/mol): -1243.711542838