Molecule SMILES: OC1C2CCCC1C=C2
Rotational constants A, B, C (GHz): 2.07111, 1.89079, 1.75144
Dipole moment mu (Debye): 1.6434
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 970.0523
Zero-point vibrational energy (Hartree): 0.186644
Internal energy at 0 K (Hartree): -387.110319
Internal energy at 298.15 K (Hartree): -387.102985
Enthalpy at 298.15 K (Hartree): -387.10204
Free energy at 298.15 K (Hartree): -387.141384
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -2050.8801345921
Atomization energy at 298.15 K (kcal/mol): -2064.942611282
Atomization enthalpy at 298.15 K (kcal/mol): -2076.796883801
Atomization free energy at 298.15 K (kcal/mol): -1907.7478417281