Molecule SMILES: CCc1ncc(nn1)F
Rotational constants A, B, C (GHz): 4.78978, 1.00969, 0.89081
Dipole moment mu (Debye): 2.4608
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1260.2932
Zero-point vibrational energy (Hartree): 0.112241
Internal energy at 0 K (Hartree): -458.11003
Internal energy at 298.15 K (Hartree): -458.102215
Enthalpy at 298.15 K (Hartree): -458.101271
Free energy at 298.15 K (Hartree): -458.143425
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1508.669060471
Atomization energy at 298.15 K (kcal/mol): -1517.0965063411
Atomization enthalpy at 298.15 K (kcal/mol): -1525.393430339
Atomization free energy at 298.15 K (kcal/mol): -1406.274651887