Molecule SMILES: CN=c1cc[nH]c(n1)F
Rotational constants A, B, C (GHz): 2.8995, 1.34706, 0.92499
Dipole moment mu (Debye): 4.7606
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1185.834
Zero-point vibrational energy (Hartree): 0.113011
Internal energy at 0 K (Hartree): -458.130408
Internal energy at 298.15 K (Hartree): -458.122336
Enthalpy at 298.15 K (Hartree): -458.121392
Free energy at 298.15 K (Hartree): -458.163595
Heat capacity at 298.15 K (cal/mol K): 29.339
Atomization energy at 0 K (kcal/mol): -1521.456438873
Atomization energy at 298.15 K (kcal/mol): -1529.7226149301
Atomization enthalpy at 298.15 K (kcal/mol): -1538.019538928
Atomization free energy at 298.15 K (kcal/mol): -1418.931508417