Molecule SMILES: CC12CCCC1CC=C2
Rotational constants A, B, C (GHz): 2.09579, 1.85768, 1.41334
Dipole moment mu (Debye): 0.1059
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1079.9659
Zero-point vibrational energy (Hartree): 0.208593
Internal energy at 0 K (Hartree): -351.193755
Internal energy at 298.15 K (Hartree): -351.185609
Enthalpy at 298.15 K (Hartree): -351.184665
Free energy at 298.15 K (Hartree): -351.226195
Heat capacity at 298.15 K (cal/mol K): 33.318
Atomization energy at 0 K (kcal/mol): -2239.5702083651
Atomization energy at 298.15 K (kcal/mol): -2254.9008807441
Atomization enthalpy at 298.15 K (kcal/mol): -2267.941772782
Atomization free energy at 298.15 K (kcal/mol): -2084.1858022761