Molecule SMILES: C1CC2C=CCCC2=C1
Rotational constants A, B, C (GHz): 3.08233, 1.49558, 1.10509
Dipole moment mu (Debye): 0.2125
Isotropic polarizability alpha (Bohr^3): 90.49
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1148.036
Zero-point vibrational energy (Hartree): 0.186242
Internal energy at 0 K (Hartree): -349.991616
Internal energy at 298.15 K (Hartree): -349.984123
Enthalpy at 298.15 K (Hartree): -349.983179
Free energy at 298.15 K (Hartree): -350.023428
Heat capacity at 298.15 K (cal/mol K): 30.575
Atomization energy at 0 K (kcal/mol): -2113.0687865281
Atomization energy at 298.15 K (kcal/mol): -2127.0321167961
Atomization enthalpy at 298.15 K (kcal/mol): -2138.887016824
Atomization free energy at 298.15 K (kcal/mol): -1970.6612665591