Molecule SMILES: CC12C3C1C1C3CC=C21
Rotational constants A, B, C (GHz): 3.25707, 1.84122, 1.53209
Dipole moment mu (Debye): 1.1481
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 933.7785
Zero-point vibrational energy (Hartree): 0.159792
Internal energy at 0 K (Hartree): -348.637208
Internal energy at 298.15 K (Hartree): -348.630265
Enthalpy at 298.15 K (Hartree): -348.62932
Free energy at 298.15 K (Hartree): -348.6679
Heat capacity at 298.15 K (cal/mol K): 29.487
Atomization energy at 0 K (kcal/mol): -1891.01719677
Atomization energy at 298.15 K (kcal/mol): -1903.5485515001
Atomization enthalpy at 298.15 K (kcal/mol): -1914.216832009
Atomization free energy at 298.15 K (kcal/mol): -1761.277828493