Molecule SMILES: C1CC2CCCC1C=C2
Rotational constants A, B, C (GHz): 2.07032, 1.94759, 1.65
Dipole moment mu (Debye): 0.0761
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1015.4597
Zero-point vibrational energy (Hartree): 0.211375
Internal energy at 0 K (Hartree): -351.182428
Internal energy at 298.15 K (Hartree): -351.175007
Enthalpy at 298.15 K (Hartree): -351.174063
Free energy at 298.15 K (Hartree): -351.213934
Heat capacity at 298.15 K (cal/mol K): 31.403
Atomization energy at 0 K (kcal/mol): -2232.4624139221
Atomization energy at 298.15 K (kcal/mol): -2248.2480303261
Atomization enthalpy at 298.15 K (kcal/mol): -2261.288922364
Atomization free energy at 298.15 K (kcal/mol): -2076.4919144271