Molecule SMILES: OC1C2CCC(O2)C1=O
Rotational constants A, B, C (GHz): 2.42623, 1.87476, 1.505
Dipole moment mu (Debye): 1.4671
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 930.2823
Zero-point vibrational energy (Hartree): 0.137784
Internal energy at 0 K (Hartree): -458.986008
Internal energy at 298.15 K (Hartree): -458.978773
Enthalpy at 298.15 K (Hartree): -458.977829
Free energy at 298.15 K (Hartree): -459.017635
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1700.2073975951
Atomization energy at 298.15 K (kcal/mol): -1710.7765316821
Atomization enthalpy at 298.15 K (kcal/mol): -1720.25944769
Atomization free energy at 298.15 K (kcal/mol): -1583.657640989