Molecule SMILES: CCCC1C=CC2CC12
Rotational constants A, B, C (GHz): 3.85303, 0.89406, 0.8026
Dipole moment mu (Debye): 0.2241
Isotropic polarizability alpha (Bohr^3): 91.13
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1539.551
Zero-point vibrational energy (Hartree): 0.206889
Internal energy at 0 K (Hartree): -351.158871
Internal energy at 298.15 K (Hartree): -351.149904
Enthalpy at 298.15 K (Hartree): -351.14896
Free energy at 298.15 K (Hartree): -351.192887
Heat capacity at 298.15 K (cal/mol K): 34.759
Atomization energy at 0 K (kcal/mol): -2217.680184409
Atomization energy at 298.15 K (kcal/mol): -2232.4956718991
Atomization enthalpy at 298.15 K (kcal/mol): -2245.536563937
Atomization free energy at 298.15 K (kcal/mol): -2063.284732504