Molecule SMILES: O=C1CC2CCC1CC2
Rotational constants A, B, C (GHz): 2.38348, 1.62232, 1.58951
Dipole moment mu (Debye): 3.0537
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1011.2568
Zero-point vibrational energy (Hartree): 0.18662
Internal energy at 0 K (Hartree): -387.146126
Internal energy at 298.15 K (Hartree): -387.138599
Enthalpy at 298.15 K (Hartree): -387.137655
Free energy at 298.15 K (Hartree): -387.178279
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -2073.349349355
Atomization energy at 298.15 K (kcal/mol): -2087.290716808
Atomization enthalpy at 298.15 K (kcal/mol): -2099.145616836
Atomization free energy at 298.15 K (kcal/mol): -1930.899786283