Molecule SMILES: CC1OC2CCC1C2=O
Rotational constants A, B, C (GHz): 2.59905, 1.58574, 1.47247
Dipole moment mu (Debye): 2.6373
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1007.7266
Zero-point vibrational energy (Hartree): 0.160862
Internal energy at 0 K (Hartree): -423.051491
Internal energy at 298.15 K (Hartree): -423.043772
Enthalpy at 298.15 K (Hartree): -423.042828
Free energy at 298.15 K (Hartree): -423.083582
Heat capacity at 298.15 K (cal/mol K): 30.383
Atomization energy at 0 K (kcal/mol): -1877.6318022911
Atomization energy at 298.15 K (kcal/mol): -1889.674955019
Atomization enthalpy at 298.15 K (kcal/mol): -1900.343863037
Atomization free energy at 298.15 K (kcal/mol): -1748.2582717611