Molecule SMILES: CC1CCC(CO)O1
Rotational constants A, B, C (GHz): 3.18418, 1.55718, 1.19563
Dipole moment mu (Debye): 2.8411
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1067.4936
Zero-point vibrational energy (Hartree): 0.177756
Internal energy at 0 K (Hartree): -386.15428
Internal energy at 298.15 K (Hartree): -386.145872
Enthalpy at 298.15 K (Hartree): -386.144928
Free energy at 298.15 K (Hartree): -386.187599
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -1845.6382559261
Atomization energy at 298.15 K (kcal/mol): -1858.1369801881
Atomization enthalpy at 298.15 K (kcal/mol): -1869.39951172
Atomization free energy at 298.15 K (kcal/mol): -1712.7914630811