Molecule SMILES: CC1C2CC=CCC12
Rotational constants A, B, C (GHz): 2.84514, 2.07575, 1.80508
Dipole moment mu (Debye): 0.192
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 876.444
Zero-point vibrational energy (Hartree): 0.179279
Internal energy at 0 K (Hartree): -311.87601
Internal energy at 298.15 K (Hartree): -311.868507
Enthalpy at 298.15 K (Hartree): -311.867562
Free energy at 298.15 K (Hartree): -311.907455
Heat capacity at 298.15 K (cal/mol K): 29.512
Atomization energy at 0 K (kcal/mol): -1944.373032022
Atomization energy at 298.15 K (kcal/mol): -1957.4409069471
Atomization enthalpy at 298.15 K (kcal/mol): -1968.70281097
Atomization free energy at 298.15 K (kcal/mol): -1810.8623346551