Molecule SMILES: O=CC1CC2(CCC2)O1
Rotational constants A, B, C (GHz): 4.95191, 0.89038, 0.87553
Dipole moment mu (Debye): 3.0759
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1372.1154
Zero-point vibrational energy (Hartree): 0.157964
Internal energy at 0 K (Hartree): -423.008957
Internal energy at 298.15 K (Hartree): -423.000378
Enthalpy at 298.15 K (Hartree): -422.999434
Free energy at 298.15 K (Hartree): -423.043319
Heat capacity at 298.15 K (cal/mol K): 31.633
Atomization energy at 0 K (kcal/mol): -1850.9413344851
Atomization energy at 298.15 K (kcal/mol): -1862.4448294731
Atomization enthalpy at 298.15 K (kcal/mol): -1873.113737491
Atomization free energy at 298.15 K (kcal/mol): -1722.9928768941