Molecule SMILES: CC1(C)CC2=CCCC12
Rotational constants A, B, C (GHz): 3.01283, 1.305, 1.17577
Dipole moment mu (Debye): 0.4825
Isotropic polarizability alpha (Bohr^3): 92.55
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1199.564
Zero-point vibrational energy (Hartree): 0.206301
Internal energy at 0 K (Hartree): -351.152418
Internal energy at 298.15 K (Hartree): -351.14366
Enthalpy at 298.15 K (Hartree): -351.142716
Free energy at 298.15 K (Hartree): -351.185134
Heat capacity at 298.15 K (cal/mol K): 35.316
Atomization energy at 0 K (kcal/mol): -2213.6308688321
Atomization energy at 298.15 K (kcal/mol): -2228.5775057031
Atomization enthalpy at 298.15 K (kcal/mol): -2241.618397741
Atomization free energy at 298.15 K (kcal/mol): -2058.4196552271