Molecule SMILES: OC1CC2C1C(O)C2=O
Rotational constants A, B, C (GHz): 2.81947, 1.38438, 1.04531
Dipole moment mu (Debye): 1.4915
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1122.7641
Zero-point vibrational energy (Hartree): 0.134766
Internal energy at 0 K (Hartree): -458.93819
Internal energy at 298.15 K (Hartree): -458.929734
Enthalpy at 298.15 K (Hartree): -458.92879
Free energy at 298.15 K (Hartree): -458.971347
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1670.2011722331
Atomization energy at 298.15 K (kcal/mol): -1680.0041178311
Atomization enthalpy at 298.15 K (kcal/mol): -1689.487033839
Atomization free energy at 298.15 K (kcal/mol): -1554.611504397