Molecule SMILES: CC(=O)C1(COC1)C
Rotational constants A, B, C (GHz): 3.07525, 1.60358, 1.54058
Dipole moment mu (Debye): 2.8292
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 945.8469
Zero-point vibrational energy (Hartree): 0.151437
Internal energy at 0 K (Hartree): -384.938835
Internal energy at 298.15 K (Hartree): -384.929931
Enthalpy at 298.15 K (Hartree): -384.928987
Free energy at 298.15 K (Hartree): -384.973152
Heat capacity at 298.15 K (cal/mol K): 31.237
Atomization energy at 0 K (kcal/mol): -1710.787199335
Atomization energy at 298.15 K (kcal/mol): -1721.197573645
Atomization enthalpy at 298.15 K (kcal/mol): -1731.274113167
Atomization free energy at 298.15 K (kcal/mol): -1591.937622244