Molecule SMILES: CC1CC(O)C(=O)CO1
Rotational constants A, B, C (GHz): 2.7723, 1.31376, 0.95298
Dipole moment mu (Debye): 2.4699
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1232.8401
Zero-point vibrational energy (Hartree): 0.158719
Internal energy at 0 K (Hartree): -460.189174
Internal energy at 298.15 K (Hartree): -460.180458
Enthalpy at 298.15 K (Hartree): -460.179514
Free energy at 298.15 K (Hartree): -460.222406
Heat capacity at 298.15 K (cal/mol K): 33.152
Atomization energy at 0 K (kcal/mol): -1827.3532711751
Atomization energy at 298.15 K (kcal/mol): -1838.770169921
Atomization enthalpy at 298.15 K (kcal/mol): -1849.439077939
Atomization free energy at 298.15 K (kcal/mol): -1698.439704742