Molecule SMILES: CC1(C)CC2CCC=C12
Rotational constants A, B, C (GHz): 3.05303, 1.26275, 1.12692
Dipole moment mu (Debye): 0.3543
Isotropic polarizability alpha (Bohr^3): 92.64
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1234.7305
Zero-point vibrational energy (Hartree): 0.206298
Internal energy at 0 K (Hartree): -351.1524
Internal energy at 298.15 K (Hartree): -351.143558
Enthalpy at 298.15 K (Hartree): -351.142614
Free energy at 298.15 K (Hartree): -351.185248
Heat capacity at 298.15 K (cal/mol K): 35.384
Atomization energy at 0 K (kcal/mol): -2213.61957367
Atomization energy at 298.15 K (kcal/mol): -2228.5134997851
Atomization enthalpy at 298.15 K (kcal/mol): -2241.554391823
Atomization free energy at 298.15 K (kcal/mol): -2058.4911912531