Molecule SMILES: CC1=CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.99877, 1.80529, 1.56654
Dipole moment mu (Debye): 0.254
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 913.1791
Zero-point vibrational energy (Hartree): 0.179611
Internal energy at 0 K (Hartree): -311.876751
Internal energy at 298.15 K (Hartree): -311.86978
Enthalpy at 298.15 K (Hartree): -311.868836
Free energy at 298.15 K (Hartree): -311.907393
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1944.838016191
Atomization energy at 298.15 K (kcal/mol): -1958.2397259041
Atomization enthalpy at 298.15 K (kcal/mol): -1969.502257436
Atomization free energy at 298.15 K (kcal/mol): -1810.8234290971