Molecule SMILES: O=C1CCC2CC1C2
Rotational constants A, B, C (GHz): 3.35255, 2.16055, 1.69263
Dipole moment mu (Debye): 3.0984
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 824.7421
Zero-point vibrational energy (Hartree): 0.156582
Internal energy at 0 K (Hartree): -347.827566
Internal energy at 298.15 K (Hartree): -347.820951
Enthalpy at 298.15 K (Hartree): -347.820006
Free energy at 298.15 K (Hartree): -347.858362
Heat capacity at 298.15 K (cal/mol K): 26.426
Atomization energy at 0 K (kcal/mol): -1777.640753177
Atomization energy at 298.15 K (kcal/mol): -1789.488123097
Atomization enthalpy at 298.15 K (kcal/mol): -1799.56403511
Atomization free energy at 298.15 K (kcal/mol): -1656.837740569