Molecule SMILES: CC1CC2(CC2)CC=C1
Rotational constants A, B, C (GHz): 2.71474, 1.33544, 1.03626
Dipole moment mu (Debye): 0.0836
Isotropic polarizability alpha (Bohr^3): 91.34
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1264.4957
Zero-point vibrational energy (Hartree): 0.207255
Internal energy at 0 K (Hartree): -351.168088
Internal energy at 298.15 K (Hartree): -351.159472
Enthalpy at 298.15 K (Hartree): -351.158527
Free energy at 298.15 K (Hartree): -351.200901
Heat capacity at 298.15 K (cal/mol K): 34.82
Atomization energy at 0 K (kcal/mol): -2223.4639348621
Atomization energy at 298.15 K (kcal/mol): -2238.4996780111
Atomization enthalpy at 298.15 K (kcal/mol): -2251.53994254
Atomization free energy at 298.15 K (kcal/mol): -2068.31358963