Molecule SMILES: CCc1cn(cn1)CC
Rotational constants A, B, C (GHz): 4.64062, 0.84792, 0.77968
Dipole moment mu (Debye): 3.7156
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1571.6454
Zero-point vibrational energy (Hartree): 0.183503
Internal energy at 0 K (Hartree): -383.323219
Internal energy at 298.15 K (Hartree): -383.313688
Enthalpy at 298.15 K (Hartree): -383.312744
Free energy at 298.15 K (Hartree): -383.358592
Heat capacity at 298.15 K (cal/mol K): 34.499
Atomization energy at 0 K (kcal/mol): -2023.601690853
Atomization energy at 298.15 K (kcal/mol): -2036.284902761
Atomization enthalpy at 298.15 K (kcal/mol): -2048.139802789
Atomization free energy at 298.15 K (kcal/mol): -1882.812516595