Molecule SMILES: CC1C(O)CC1OC=O
Rotational constants A, B, C (GHz): 2.60339, 1.0919, 1.01168
Dipole moment mu (Debye): 3.9289
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1274.2043
Zero-point vibrational energy (Hartree): 0.157339
Internal energy at 0 K (Hartree): -460.172516
Internal energy at 298.15 K (Hartree): -460.163101
Enthalpy at 298.15 K (Hartree): -460.162157
Free energy at 298.15 K (Hartree): -460.207702
Heat capacity at 298.15 K (cal/mol K): 34.062
Atomization energy at 0 K (kcal/mol): -1816.9002262531
Atomization energy at 298.15 K (kcal/mol): -1827.8784962081
Atomization enthalpy at 298.15 K (kcal/mol): -1838.547404226
Atomization free energy at 298.15 K (kcal/mol): -1689.212812406