Molecule SMILES: O=C1CCCC2CC1C2
Rotational constants A, B, C (GHz): 2.41683, 1.71335, 1.24829
Dipole moment mu (Debye): 3.14
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1075.0313
Zero-point vibrational energy (Hartree): 0.185673
Internal energy at 0 K (Hartree): -387.114826
Internal energy at 298.15 K (Hartree): -387.107188
Enthalpy at 298.15 K (Hartree): -387.106244
Free energy at 298.15 K (Hartree): -387.146794
Heat capacity at 298.15 K (cal/mol K): 31.057
Atomization energy at 0 K (kcal/mol): -2053.708317655
Atomization energy at 298.15 K (kcal/mol): -2067.5800316091
Atomization enthalpy at 298.15 K (kcal/mol): -2079.434931637
Atomization free energy at 298.15 K (kcal/mol): -1911.1426654181