Molecule SMILES: CC12CCCC1=CCC2
Rotational constants A, B, C (GHz): 2.60104, 1.58582, 1.28156
Dipole moment mu (Debye): 0.3073
Isotropic polarizability alpha (Bohr^3): 90.61
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1119.8863
Zero-point vibrational energy (Hartree): 0.208266
Internal energy at 0 K (Hartree): -351.189391
Internal energy at 298.15 K (Hartree): -351.181036
Enthalpy at 298.15 K (Hartree): -351.180092
Free energy at 298.15 K (Hartree): -351.221889
Heat capacity at 298.15 K (cal/mol K): 33.794
Atomization energy at 0 K (kcal/mol): -2236.831759089
Atomization energy at 298.15 K (kcal/mol): -2252.0312820871
Atomization enthalpy at 298.15 K (kcal/mol): -2265.072174125
Atomization free energy at 298.15 K (kcal/mol): -2081.483748522