Molecule SMILES: c1c(c(ncn1)CO)F
Rotational constants A, B, C (GHz): 2.54382, 1.56501, 0.97474
Dipole moment mu (Debye): 1.5402
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1102.3153
Zero-point vibrational energy (Hartree): 0.101514
Internal energy at 0 K (Hartree): -478.013827
Internal energy at 298.15 K (Hartree): -478.006329
Enthalpy at 298.15 K (Hartree): -478.005385
Free energy at 298.15 K (Hartree): -478.046547
Heat capacity at 298.15 K (cal/mol K): 27.264
Atomization energy at 0 K (kcal/mol): -1460.571750639
Atomization energy at 298.15 K (kcal/mol): -1468.3095641181
Atomization enthalpy at 298.15 K (kcal/mol): -1476.013492111
Atomization free energy at 298.15 K (kcal/mol): -1364.491337613