Molecule SMILES: CCc1ncc(cn1)C
Rotational constants A, B, C (GHz): 4.57774, 0.99468, 0.88526
Dipole moment mu (Debye): 2.0304
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1383.3165
Zero-point vibrational energy (Hartree): 0.160084
Internal energy at 0 K (Hartree): -382.14363
Internal energy at 298.15 K (Hartree): -382.134561
Enthalpy at 298.15 K (Hartree): -382.133616
Free energy at 298.15 K (Hartree): -382.1801
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1911.250596966
Atomization energy at 298.15 K (kcal/mol): -1922.4466125441
Atomization enthalpy at 298.15 K (kcal/mol): -1933.114893053
Atomization free energy at 298.15 K (kcal/mol): -1784.520761853