Molecule SMILES: O=C1CC=C2CCC12
Rotational constants A, B, C (GHz): 3.68729, 2.07985, 1.43648
Dipole moment mu (Debye): 2.5131
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 857.2162
Zero-point vibrational energy (Hartree): 0.131418
Internal energy at 0 K (Hartree): -346.605054
Internal energy at 298.15 K (Hartree): -346.598411
Enthalpy at 298.15 K (Hartree): -346.597467
Free energy at 298.15 K (Hartree): -346.635969
Heat capacity at 298.15 K (cal/mol K): 25.797
Atomization energy at 0 K (kcal/mol): -1638.355090483
Atomization energy at 298.15 K (kcal/mol): -1648.4077846631
Atomization enthalpy at 298.15 K (kcal/mol): -1657.298332175
Atomization free energy at 298.15 K (kcal/mol): -1530.997713218