Molecule SMILES: CC1(O)CC1CO
Rotational constants A, B, C (GHz): 5.01227, 1.58609, 1.45072
Dipole moment mu (Debye): 1.9707
Isotropic polarizability alpha (Bohr^3): 61.14
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 887.373
Zero-point vibrational energy (Hartree): 0.146199
Internal energy at 0 K (Hartree): -346.831139
Internal energy at 298.15 K (Hartree): -346.822854
Enthalpy at 298.15 K (Hartree): -346.82191
Free energy at 298.15 K (Hartree): -346.863303
Heat capacity at 298.15 K (cal/mol K): 30.342
Atomization energy at 0 K (kcal/mol): -1547.0550410191
Atomization energy at 298.15 K (kcal/mol): -1556.964663147
Atomization enthalpy at 298.15 K (kcal/mol): -1566.448834173
Atomization free energy at 298.15 K (kcal/mol): -1435.981555456