Molecule SMILES: CCC1CCC(CO)C1
Rotational constants A, B, C (GHz): 4.37723, 0.74208, 0.68296
Dipole moment mu (Debye): 1.2488
Isotropic polarizability alpha (Bohr^3): 89.12
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1749.7742
Zero-point vibrational energy (Hartree): 0.22961
Internal energy at 0 K (Hartree): -389.511038
Internal energy at 298.15 K (Hartree): -389.500744
Enthalpy at 298.15 K (Hartree): -389.4998
Free energy at 298.15 K (Hartree): -389.547006
Heat capacity at 298.15 K (cal/mol K): 38.316
Atomization energy at 0 K (kcal/mol): -2301.6496737351
Atomization energy at 298.15 K (kcal/mol): -2317.4089347611
Atomization enthalpy at 298.15 K (kcal/mol): -2331.635818809
Atomization free energy at 298.15 K (kcal/mol): -2134.8521339541