Molecule SMILES: CC1=C2CCC2(C)CC1
Rotational constants A, B, C (GHz): 2.40986, 1.54253, 1.15925
Dipole moment mu (Debye): 0.2621
Isotropic polarizability alpha (Bohr^3): 93.69
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1196.911
Zero-point vibrational energy (Hartree): 0.205992
Internal energy at 0 K (Hartree): -351.156631
Internal energy at 298.15 K (Hartree): -351.147581
Enthalpy at 298.15 K (Hartree): -351.146637
Free energy at 298.15 K (Hartree): -351.189735
Heat capacity at 298.15 K (cal/mol K): 35.719
Atomization energy at 0 K (kcal/mol): -2216.274564249
Atomization energy at 298.15 K (kcal/mol): -2231.0379684921
Atomization enthalpy at 298.15 K (kcal/mol): -2244.07886053
Atomization free energy at 298.15 K (kcal/mol): -2061.306824136