Molecule SMILES: CN=c1cnc(c[nH]1)F
Rotational constants A, B, C (GHz): 4.96177, 1.01182, 0.84489
Dipole moment mu (Debye): 1.8989
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1321
Electronic spatial extent r2 (Bohr^2): 1275.6984
Zero-point vibrational energy (Hartree): 0.112902
Internal energy at 0 K (Hartree): -458.111497
Internal energy at 298.15 K (Hartree): -458.103593
Enthalpy at 298.15 K (Hartree): -458.102648
Free energy at 298.15 K (Hartree): -458.144293
Heat capacity at 298.15 K (cal/mol K): 29.113
Atomization energy at 0 K (kcal/mol): -1509.589616174
Atomization energy at 298.15 K (kcal/mol): -1517.961213743
Atomization enthalpy at 298.15 K (kcal/mol): -1526.257510232
Atomization free energy at 298.15 K (kcal/mol): -1406.819329699