Molecule SMILES: Cc1c(c(ncn1)O)F
Rotational constants A, B, C (GHz): 2.44024, 1.83497, 1.05419
Dipole moment mu (Debye): 0.3668
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1046.9295
Zero-point vibrational energy (Hartree): 0.101098
Internal energy at 0 K (Hartree): -478.039063
Internal energy at 298.15 K (Hartree): -478.031266
Enthalpy at 298.15 K (Hartree): -478.030322
Free energy at 298.15 K (Hartree): -478.073003
Heat capacity at 298.15 K (cal/mol K): 28.141
Atomization energy at 0 K (kcal/mol): -1476.4075677631
Atomization energy at 298.15 K (kcal/mol): -1483.9577560511
Atomization enthalpy at 298.15 K (kcal/mol): -1491.6616840441
Atomization free energy at 298.15 K (kcal/mol): -1381.0927157171