Molecule SMILES: OC1CC2(CO2)CC1=O
Rotational constants A, B, C (GHz): 3.29986, 1.21905, 0.97925
Dipole moment mu (Debye): 2.3041
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1178.2268
Zero-point vibrational energy (Hartree): 0.134848
Internal energy at 0 K (Hartree): -458.967732
Internal energy at 298.15 K (Hartree): -458.959636
Enthalpy at 298.15 K (Hartree): -458.958692
Free energy at 298.15 K (Hartree): -459.000706
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -1688.7390431111
Atomization energy at 298.15 K (kcal/mol): -1698.7678919491
Atomization enthalpy at 298.15 K (kcal/mol): -1708.250807957
Atomization free energy at 298.15 K (kcal/mol): -1573.034541128