Molecule SMILES: CC1C(O)C1O
Rotational constants A, B, C (GHz): 4.14245, 3.72097, 2.84576
Dipole moment mu (Debye): 1.9714
Isotropic polarizability alpha (Bohr^3): 49.27
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 539.3304
Zero-point vibrational energy (Hartree): 0.118633
Internal energy at 0 K (Hartree): -307.540766
Internal energy at 298.15 K (Hartree): -307.533965
Enthalpy at 298.15 K (Hartree): -307.53302
Free energy at 298.15 K (Hartree): -307.570981
Heat capacity at 298.15 K (cal/mol K): 24.471
Atomization energy at 0 K (kcal/mol): -1269.0340410241
Atomization energy at 298.15 K (kcal/mol): -1277.2086007671
Atomization enthalpy at 298.15 K (kcal/mol): -1284.913783778
Atomization free energy at 298.15 K (kcal/mol): -1179.235620597