Molecule SMILES: OC1C2CC2(O)C1=O
Rotational constants A, B, C (GHz): 3.20273, 2.1343, 1.45529
Dipole moment mu (Debye): 1.467
Isotropic polarizability alpha (Bohr^3): 59.16
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 828.0523
Zero-point vibrational energy (Hartree): 0.105862
Internal energy at 0 K (Hartree): -419.652561
Internal energy at 298.15 K (Hartree): -419.645106
Enthalpy at 298.15 K (Hartree): -419.644161
Free energy at 298.15 K (Hartree): -419.684198
Heat capacity at 298.15 K (cal/mol K): 27.811
Atomization energy at 0 K (kcal/mol): -1395.1570749341
Atomization energy at 298.15 K (kcal/mol): -1402.9218713001
Atomization enthalpy at 298.15 K (kcal/mol): -1410.625799293
Atomization free energy at 298.15 K (kcal/mol): -1301.111673595