Molecule SMILES: CCc1c([nH]nn1)C
Rotational constants A, B, C (GHz): 3.08697, 1.823, 1.24784
Dipole moment mu (Debye): 4.491
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 995.5477
Zero-point vibrational energy (Hartree): 0.142921
Internal energy at 0 K (Hartree): -360.061122
Internal energy at 298.15 K (Hartree): -360.052865
Enthalpy at 298.15 K (Hartree): -360.05192
Free energy at 298.15 K (Hartree): -360.094791
Heat capacity at 298.15 K (cal/mol K): 29.122
Atomization energy at 0 K (kcal/mol): -1614.7199639981
Atomization energy at 298.15 K (kcal/mol): -1624.6471563781
Atomization enthalpy at 298.15 K (kcal/mol): -1634.130072386
Atomization free energy at 298.15 K (kcal/mol): -1501.736968548