Molecule SMILES: CC1CO1
Rotational constants A, B, C (GHz): 18.21931, 6.63877, 5.92459
Dipole moment mu (Debye): 1.812
Isotropic polarizability alpha (Bohr^3): 35.01
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.1052
HOMO-LUMO gap (Hartree): 0.3685
Electronic spatial extent r2 (Bohr^2): 267.2979
Zero-point vibrational energy (Hartree): 0.085275
Internal energy at 0 K (Hartree): -193.039603
Internal energy at 298.15 K (Hartree): -193.035186
Enthalpy at 298.15 K (Hartree): -193.034242
Free energy at 298.15 K (Hartree): -193.065979
Heat capacity at 298.15 K (cal/mol K): 14.764
Atomization energy at 0 K (kcal/mol): -899.26432263
Atomization energy at 298.15 K (kcal/mol): -905.380025344
Atomization enthalpy at 298.15 K (kcal/mol): -910.715106862
Atomization free energy at 298.15 K (kcal/mol): -838.938117406