Molecule SMILES: O=CC1CC2COC2C1
Rotational constants A, B, C (GHz): 2.79908, 1.31833, 1.27982
Dipole moment mu (Debye): 3.5308
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1086.0503
Zero-point vibrational energy (Hartree): 0.160444
Internal energy at 0 K (Hartree): -423.030122
Internal energy at 298.15 K (Hartree): -423.022237
Enthalpy at 298.15 K (Hartree): -423.021293
Free energy at 298.15 K (Hartree): -423.063276
Heat capacity at 298.15 K (cal/mol K): 29.796
Atomization energy at 0 K (kcal/mol): -1864.2225624701
Atomization energy at 298.15 K (kcal/mol): -1876.1615487041
Atomization enthalpy at 298.15 K (kcal/mol): -1886.830456722
Atomization free energy at 298.15 K (kcal/mol): -1735.5160740071