Molecule SMILES: CC(C)Cn1cccn1
Rotational constants A, B, C (GHz): 3.97212, 0.96067, 0.87855
Dipole moment mu (Debye): 2.2129
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1412.4181
Zero-point vibrational energy (Hartree): 0.18366
Internal energy at 0 K (Hartree): -383.302795
Internal energy at 298.15 K (Hartree): -383.293614
Enthalpy at 298.15 K (Hartree): -383.29267
Free energy at 298.15 K (Hartree): -383.33764
Heat capacity at 298.15 K (cal/mol K): 33.953
Atomization energy at 0 K (kcal/mol): -2010.785447037
Atomization energy at 298.15 K (kcal/mol): -2023.6882870951
Atomization enthalpy at 298.15 K (kcal/mol): -2035.543187123
Atomization free energy at 298.15 K (kcal/mol): -1869.6649480271