Molecule SMILES: CC1=C(C)C2CC1C=C2
Rotational constants A, B, C (GHz): 2.36617, 1.77366, 1.33963
Dipole moment mu (Debye): 0.3016
Isotropic polarizability alpha (Bohr^3): 88.02
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1073.7821
Zero-point vibrational energy (Hartree): 0.183724
Internal energy at 0 K (Hartree): -349.961981
Internal energy at 298.15 K (Hartree): -349.953801
Enthalpy at 298.15 K (Hartree): -349.952857
Free energy at 298.15 K (Hartree): -349.994169
Heat capacity at 298.15 K (cal/mol K): 32.848
Atomization energy at 0 K (kcal/mol): -2094.472557313
Atomization energy at 298.15 K (kcal/mol): -2108.0047888981
Atomization enthalpy at 298.15 K (kcal/mol): -2119.859688926
Atomization free energy at 298.15 K (kcal/mol): -1952.3009807281