Molecule SMILES: CN=c1c(cnn[nH]1)F
Rotational constants A, B, C (GHz): 2.50613, 1.62271, 0.99111
Dipole moment mu (Debye): 1.4951
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1103.7708
Zero-point vibrational energy (Hartree): 0.100713
Internal energy at 0 K (Hartree): -474.11612
Internal energy at 298.15 K (Hartree): -474.108398
Enthalpy at 298.15 K (Hartree): -474.107454
Free energy at 298.15 K (Hartree): -474.148593
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1363.886418937
Atomization energy at 298.15 K (kcal/mol): -1371.483042891
Atomization enthalpy at 298.15 K (kcal/mol): -1379.186970884
Atomization free energy at 298.15 K (kcal/mol): -1267.290821022