Molecule SMILES: CCC1CC11OCC1=O
Rotational constants A, B, C (GHz): 3.40966, 0.99903, 0.89631
Dipole moment mu (Debye): 1.5274
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1371.8992
Zero-point vibrational energy (Hartree): 0.157075
Internal energy at 0 K (Hartree): -423.012651
Internal energy at 298.15 K (Hartree): -423.003525
Enthalpy at 298.15 K (Hartree): -423.002581
Free energy at 298.15 K (Hartree): -423.047103
Heat capacity at 298.15 K (cal/mol K): 33.34
Atomization energy at 0 K (kcal/mol): -1853.2593527311
Atomization energy at 298.15 K (kcal/mol): -1864.4196002961
Atomization enthalpy at 298.15 K (kcal/mol): -1875.0885083141
Atomization free energy at 298.15 K (kcal/mol): -1725.3673709501