Molecule SMILES: CCc1c(nccn1)F
Rotational constants A, B, C (GHz): 2.77206, 1.49957, 1.0512
Dipole moment mu (Debye): 1.0703
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1117.9177
Zero-point vibrational energy (Hartree): 0.125031
Internal energy at 0 K (Hartree): -442.094993
Internal energy at 298.15 K (Hartree): -442.087202
Enthalpy at 298.15 K (Hartree): -442.086258
Free energy at 298.15 K (Hartree): -442.127961
Heat capacity at 298.15 K (cal/mol K): 28.739
Atomization energy at 0 K (kcal/mol): -1647.837378982
Atomization energy at 298.15 K (kcal/mol): -1657.169065321
Atomization enthalpy at 298.15 K (kcal/mol): -1666.058985324
Atomization free energy at 298.15 K (kcal/mol): -1538.7976500881