Molecule SMILES: OCC12CC(C1)C2C=O
Rotational constants A, B, C (GHz): 2.06195, 1.73539, 1.15671
Dipole moment mu (Debye): 3.9408
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1107.9395
Zero-point vibrational energy (Hartree): 0.158498
Internal energy at 0 K (Hartree): -422.975718
Internal energy at 298.15 K (Hartree): -422.96707
Enthalpy at 298.15 K (Hartree): -422.966126
Free energy at 298.15 K (Hartree): -423.009354
Heat capacity at 298.15 K (cal/mol K): 32.225
Atomization energy at 0 K (kcal/mol): -1830.083562834
Atomization energy at 298.15 K (kcal/mol): -1841.5437597011
Atomization enthalpy at 298.15 K (kcal/mol): -1852.212667719
Atomization free energy at 298.15 K (kcal/mol): -1701.679533709