Molecule SMILES: CCc1c(nc[nH]1)CC
Rotational constants A, B, C (GHz): 2.22111, 1.30699, 0.90038
Dipole moment mu (Debye): 3.4785
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1375.937
Zero-point vibrational energy (Hartree): 0.183592
Internal energy at 0 K (Hartree): -383.328476
Internal energy at 298.15 K (Hartree): -383.318873
Enthalpy at 298.15 K (Hartree): -383.317929
Free energy at 298.15 K (Hartree): -383.363878
Heat capacity at 298.15 K (cal/mol K): 34.999
Atomization energy at 0 K (kcal/mol): -2026.9005056661
Atomization energy at 298.15 K (kcal/mol): -2039.5385369261
Atomization enthalpy at 298.15 K (kcal/mol): -2051.393436954
Atomization free energy at 298.15 K (kcal/mol): -1886.1295291691