Molecule SMILES: CCc1cnn(c1)C
Rotational constants A, B, C (GHz): 5.5507, 1.2191, 1.08897
Dipole moment mu (Debye): 2.2259
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1144.32
Zero-point vibrational energy (Hartree): 0.154906
Internal energy at 0 K (Hartree): -344.014324
Internal energy at 298.15 K (Hartree): -344.005902
Enthalpy at 298.15 K (Hartree): -344.004958
Free energy at 298.15 K (Hartree): -344.048515
Heat capacity at 298.15 K (cal/mol K): 29.56
Atomization energy at 0 K (kcal/mol): -1733.95796916
Atomization energy at 298.15 K (kcal/mol): -1744.670802808
Atomization enthalpy at 298.15 K (kcal/mol): -1754.74734233
Atomization free energy at 298.15 K (kcal/mol): -1614.9251594411