Molecule SMILES: CC1CC2CC=CCC12
Rotational constants A, B, C (GHz): 2.45595, 1.58831, 1.27566
Dipole moment mu (Debye): 0.3184
Isotropic polarizability alpha (Bohr^3): 89.26
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1126.4138
Zero-point vibrational energy (Hartree): 0.208253
Internal energy at 0 K (Hartree): -351.165488
Internal energy at 298.15 K (Hartree): -351.157167
Enthalpy at 298.15 K (Hartree): -351.156223
Free energy at 298.15 K (Hartree): -351.19841
Heat capacity at 298.15 K (cal/mol K): 33.481
Atomization energy at 0 K (kcal/mol): -2221.832411462
Atomization energy at 298.15 K (kcal/mol): -2237.0532697661
Atomization enthalpy at 298.15 K (kcal/mol): -2250.094161804
Atomization free energy at 298.15 K (kcal/mol): -2066.7504647111