Molecule SMILES: CC(O)C1C(C)C1O
Rotational constants A, B, C (GHz): 2.78545, 1.64077, 1.27998
Dipole moment mu (Debye): 2.604
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1045.3975
Zero-point vibrational energy (Hartree): 0.175959
Internal energy at 0 K (Hartree): -386.125307
Internal energy at 298.15 K (Hartree): -386.11622
Enthalpy at 298.15 K (Hartree): -386.115276
Free energy at 298.15 K (Hartree): -386.158563
Heat capacity at 298.15 K (cal/mol K): 34.353
Atomization energy at 0 K (kcal/mol): -1827.4574376691
Atomization energy at 298.15 K (kcal/mol): -1839.53008332
Atomization enthalpy at 298.15 K (kcal/mol): -1850.792614852
Atomization free energy at 298.15 K (kcal/mol): -1694.571111757