Molecule SMILES: CC1=CCCC2CC2C1
Rotational constants A, B, C (GHz): 2.54196, 1.42785, 0.9996
Dipole moment mu (Debye): 0.0932
Isotropic polarizability alpha (Bohr^3): 91.56
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1271.0961
Zero-point vibrational energy (Hartree): 0.208009
Internal energy at 0 K (Hartree): -351.162678
Internal energy at 298.15 K (Hartree): -351.154176
Enthalpy at 298.15 K (Hartree): -351.153232
Free energy at 298.15 K (Hartree): -351.195324
Heat capacity at 298.15 K (cal/mol K): 34.406
Atomization energy at 0 K (kcal/mol): -2220.0691111721
Atomization energy at 298.15 K (kcal/mol): -2235.1763903471
Atomization enthalpy at 298.15 K (kcal/mol): -2248.217282385
Atomization free energy at 298.15 K (kcal/mol): -2064.8139719371