Molecule SMILES: CCC1=CCCC12CC2
Rotational constants A, B, C (GHz): 2.09188, 1.56076, 1.06494
Dipole moment mu (Debye): 0.1263
Isotropic polarizability alpha (Bohr^3): 92.55
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1257.2397
Zero-point vibrational energy (Hartree): 0.206578
Internal energy at 0 K (Hartree): -351.165786
Internal energy at 298.15 K (Hartree): -351.156653
Enthalpy at 298.15 K (Hartree): -351.155709
Free energy at 298.15 K (Hartree): -351.199545
Heat capacity at 298.15 K (cal/mol K): 35.503
Atomization energy at 0 K (kcal/mol): -2222.0194091441
Atomization energy at 298.15 K (kcal/mol): -2236.7307301401
Atomization enthalpy at 298.15 K (kcal/mol): -2249.771622178
Atomization free energy at 298.15 K (kcal/mol): -2067.4626874261