Molecule SMILES: CC1=CCC2(C1)CC2
Rotational constants A, B, C (GHz): 4.53551, 1.43698, 1.22793
Dipole moment mu (Debye): 0.3092
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1060.7103
Zero-point vibrational energy (Hartree): 0.177501
Internal energy at 0 K (Hartree): -311.879055
Internal energy at 298.15 K (Hartree): -311.87116
Enthalpy at 298.15 K (Hartree): -311.870215
Free energy at 298.15 K (Hartree): -311.911507
Heat capacity at 298.15 K (cal/mol K): 30.646
Atomization energy at 0 K (kcal/mol): -1946.283796927
Atomization energy at 298.15 K (kcal/mol): -1959.105688324
Atomization enthalpy at 298.15 K (kcal/mol): -1970.367592347
Atomization free energy at 298.15 K (kcal/mol): -1813.405001123