Molecule SMILES: CC12C3C=C4CC(C13)C24
Rotational constants A, B, C (GHz): 3.54452, 1.75963, 1.57412
Dipole moment mu (Debye): 1.4351
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 924.9362
Zero-point vibrational energy (Hartree): 0.160523
Internal energy at 0 K (Hartree): -348.659454
Internal energy at 298.15 K (Hartree): -348.652683
Enthalpy at 298.15 K (Hartree): -348.651739
Free energy at 298.15 K (Hartree): -348.689993
Heat capacity at 298.15 K (cal/mol K): 29.0
Atomization energy at 0 K (kcal/mol): -1904.976761984
Atomization energy at 298.15 K (kcal/mol): -1917.6160482621
Atomization enthalpy at 298.15 K (kcal/mol): -1928.28495628
Atomization free energy at 298.15 K (kcal/mol): -1775.1413848301