Molecule SMILES: O=CC1CCC2CC2O1
Rotational constants A, B, C (GHz): 3.33389, 1.24476, 1.01323
Dipole moment mu (Debye): 3.8805
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1189.5911
Zero-point vibrational energy (Hartree): 0.15947
Internal energy at 0 K (Hartree): -423.020391
Internal energy at 298.15 K (Hartree): -423.012314
Enthalpy at 298.15 K (Hartree): -423.01137
Free energy at 298.15 K (Hartree): -423.053388
Heat capacity at 298.15 K (cal/mol K): 30.816
Atomization energy at 0 K (kcal/mol): -1858.1162723911
Atomization energy at 298.15 K (kcal/mol): -1869.9347768971
Atomization enthalpy at 298.15 K (kcal/mol): -1880.603684915
Atomization free energy at 298.15 K (kcal/mol): -1729.311265015