Molecule SMILES: CC1CC2C1OCC2=O
Rotational constants A, B, C (GHz): 3.2663, 1.3384, 1.1081
Dipole moment mu (Debye): 2.1527
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1134.4545
Zero-point vibrational energy (Hartree): 0.159471
Internal energy at 0 K (Hartree): -423.039258
Internal energy at 298.15 K (Hartree): -423.031075
Enthalpy at 298.15 K (Hartree): -423.030131
Free energy at 298.15 K (Hartree): -423.072374
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1869.9554846941
Atomization energy at 298.15 K (kcal/mol): -1881.7074732461
Atomization enthalpy at 298.15 K (kcal/mol): -1892.376381264
Atomization free energy at 298.15 K (kcal/mol): -1741.2251508891