Molecule SMILES: CC1=CCCC2(C1)CC2
Rotational constants A, B, C (GHz): 2.64328, 1.34156, 1.02443
Dipole moment mu (Debye): 0.1221
Isotropic polarizability alpha (Bohr^3): 91.99
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1276.1625
Zero-point vibrational energy (Hartree): 0.207125
Internal energy at 0 K (Hartree): -351.173138
Internal energy at 298.15 K (Hartree): -351.16441
Enthalpy at 298.15 K (Hartree): -351.163466
Free energy at 298.15 K (Hartree): -351.206086
Heat capacity at 298.15 K (cal/mol K): 34.983
Atomization energy at 0 K (kcal/mol): -2226.632855312
Atomization energy at 298.15 K (kcal/mol): -2241.5983174531
Atomization enthalpy at 298.15 K (kcal/mol): -2254.639209491
Atomization free energy at 298.15 K (kcal/mol): -2071.5672237951