Molecule SMILES: CN=c1c(ncc[nH]1)F
Rotational constants A, B, C (GHz): 3.08531, 1.50701, 1.0189
Dipole moment mu (Debye): 2.9883
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 1099.5117
Zero-point vibrational energy (Hartree): 0.113183
Internal energy at 0 K (Hartree): -458.119719
Internal energy at 298.15 K (Hartree): -458.111802
Enthalpy at 298.15 K (Hartree): -458.110857
Free energy at 298.15 K (Hartree): -458.152586
Heat capacity at 298.15 K (cal/mol K): 29.082
Atomization energy at 0 K (kcal/mol): -1514.748995172
Atomization energy at 298.15 K (kcal/mol): -1523.112435124
Atomization enthalpy at 298.15 K (kcal/mol): -1531.408731613
Atomization free energy at 298.15 K (kcal/mol): -1412.023261836