Molecule SMILES: CC1(O)CC11COC1=O
Rotational constants A, B, C (GHz): 2.65777, 1.48357, 1.17335
Dipole moment mu (Debye): 3.9921
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1078.3264
Zero-point vibrational energy (Hartree): 0.134462
Internal energy at 0 K (Hartree): -458.973809
Internal energy at 298.15 K (Hartree): -458.965262
Enthalpy at 298.15 K (Hartree): -458.964318
Free energy at 298.15 K (Hartree): -459.006809
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1692.5524153041
Atomization energy at 298.15 K (kcal/mol): -1702.2982575831
Atomization enthalpy at 298.15 K (kcal/mol): -1711.781173591
Atomization free energy at 298.15 K (kcal/mol): -1576.8642285551