Molecule SMILES: C1CC23C=CCC2CC13
Rotational constants A, B, C (GHz): 3.13686, 1.61838, 1.31081
Dipole moment mu (Debye): 0.0701
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1045.9425
Zero-point vibrational energy (Hartree): 0.185402
Internal energy at 0 K (Hartree): -349.945003
Internal energy at 298.15 K (Hartree): -349.937766
Enthalpy at 298.15 K (Hartree): -349.936821
Free energy at 298.15 K (Hartree): -349.97645
Heat capacity at 298.15 K (cal/mol K): 30.139
Atomization energy at 0 K (kcal/mol): -2083.818709511
Atomization energy at 298.15 K (kcal/mol): -2097.9426820831
Atomization enthalpy at 298.15 K (kcal/mol): -2109.796954602
Atomization free energy at 298.15 K (kcal/mol): -1941.1821487571