Molecule SMILES: CC1=CCCC12CCC2
Rotational constants A, B, C (GHz): 2.46385, 1.55049, 1.15622
Dipole moment mu (Debye): 0.1701
Isotropic polarizability alpha (Bohr^3): 91.5
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1180.4548
Zero-point vibrational energy (Hartree): 0.206958
Internal energy at 0 K (Hartree): -351.168394
Internal energy at 298.15 K (Hartree): -351.159604
Enthalpy at 298.15 K (Hartree): -351.15866
Free energy at 298.15 K (Hartree): -351.20162
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -2223.655952616
Atomization energy at 298.15 K (kcal/mol): -2238.5825091991
Atomization enthalpy at 298.15 K (kcal/mol): -2251.623401237
Atomization free energy at 298.15 K (kcal/mol): -2068.7647686011