Molecule SMILES: CCc1cnc(nn1)F
Rotational constants A, B, C (GHz): 4.74939, 1.00625, 0.89368
Dipole moment mu (Debye): 3.7861
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1261.1866
Zero-point vibrational energy (Hartree): 0.112482
Internal energy at 0 K (Hartree): -458.113351
Internal energy at 298.15 K (Hartree): -458.105573
Enthalpy at 298.15 K (Hartree): -458.104629
Free energy at 298.15 K (Hartree): -458.146758
Heat capacity at 298.15 K (cal/mol K): 28.035
Atomization energy at 0 K (kcal/mol): -1510.7530178601
Atomization energy at 298.15 K (kcal/mol): -1519.203681563
Atomization enthalpy at 298.15 K (kcal/mol): -1527.500605561
Atomization free energy at 298.15 K (kcal/mol): -1408.366139384