Molecule SMILES: OC1CC2CC1OC2=O
Rotational constants A, B, C (GHz): 2.60871, 1.68598, 1.50957
Dipole moment mu (Debye): 3.7675
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 941.7828
Zero-point vibrational energy (Hartree): 0.138805
Internal energy at 0 K (Hartree): -459.013822
Internal energy at 298.15 K (Hartree): -459.006923
Enthalpy at 298.15 K (Hartree): -459.005979
Free energy at 298.15 K (Hartree): -459.045028
Heat capacity at 298.15 K (cal/mol K): 27.995
Atomization energy at 0 K (kcal/mol): -1717.6609329211
Atomization energy at 298.15 K (kcal/mol): -1728.4409100321
Atomization enthalpy at 298.15 K (kcal/mol): -1737.92382604
Atomization free energy at 298.15 K (kcal/mol): -1600.8469950261