Molecule SMILES: CC1CC11OCC1=O
Rotational constants A, B, C (GHz): 3.57105, 1.68537, 1.40699
Dipole moment mu (Debye): 1.4768
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 926.8081
Zero-point vibrational energy (Hartree): 0.128636
Internal energy at 0 K (Hartree): -383.724238
Internal energy at 298.15 K (Hartree): -383.716446
Enthalpy at 298.15 K (Hartree): -383.715502
Free energy at 298.15 K (Hartree): -383.756452
Heat capacity at 298.15 K (cal/mol K): 28.496
Atomization energy at 0 K (kcal/mol): -1576.4682703761
Atomization energy at 298.15 K (kcal/mol): -1585.7993292061
Atomization enthalpy at 298.15 K (kcal/mol): -1594.689876718
Atomization free energy at 298.15 K (kcal/mol): -1469.6700036301