Molecule SMILES: CC1C(O)CC1CO
Rotational constants A, B, C (GHz): 2.80996, 1.56041, 1.33339
Dipole moment mu (Debye): 0.7125
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1031.7718
Zero-point vibrational energy (Hartree): 0.176122
Internal energy at 0 K (Hartree): -386.120933
Internal energy at 298.15 K (Hartree): -386.111869
Enthalpy at 298.15 K (Hartree): -386.110925
Free energy at 298.15 K (Hartree): -386.154197
Heat capacity at 298.15 K (cal/mol K): 33.713
Atomization energy at 0 K (kcal/mol): -1824.712713303
Atomization energy at 298.15 K (kcal/mol): -1836.799791661
Atomization enthalpy at 298.15 K (kcal/mol): -1848.062323193
Atomization free energy at 298.15 K (kcal/mol): -1691.831407463