Molecule SMILES: CCC1C2OC2(C)C1=O
Rotational constants A, B, C (GHz): 3.11088, 1.23689, 0.98515
Dipole moment mu (Debye): 2.6518
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1256.2132
Zero-point vibrational energy (Hartree): 0.156681
Internal energy at 0 K (Hartree): -423.015061
Internal energy at 298.15 K (Hartree): -423.005696
Enthalpy at 298.15 K (Hartree): -423.004751
Free energy at 298.15 K (Hartree): -423.049387
Heat capacity at 298.15 K (cal/mol K): 34.027
Atomization energy at 0 K (kcal/mol): -1854.7716494211
Atomization energy at 298.15 K (kcal/mol): -1865.781922335
Atomization enthalpy at 298.15 K (kcal/mol): -1876.450202844
Atomization free energy at 298.15 K (kcal/mol): -1726.8006015061