Molecule SMILES: C1C2C3C1C1CC=C3C21
Rotational constants A, B, C (GHz): 3.6743, 1.92515, 1.72012
Dipole moment mu (Debye): 1.0473
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 859.0276
Zero-point vibrational energy (Hartree): 0.162269
Internal energy at 0 K (Hartree): -348.652805
Internal energy at 298.15 K (Hartree): -348.646904
Enthalpy at 298.15 K (Hartree): -348.64596
Free energy at 298.15 K (Hartree): -348.682467
Heat capacity at 298.15 K (cal/mol K): 26.695
Atomization energy at 0 K (kcal/mol): -1900.804454643
Atomization energy at 298.15 K (kcal/mol): -1913.9896737511
Atomization enthalpy at 298.15 K (kcal/mol): -1924.658581769
Atomization free energy at 298.15 K (kcal/mol): -1770.418752096