Molecule SMILES: CC1(C)OCC(=O)C1O
Rotational constants A, B, C (GHz): 2.36946, 1.58915, 1.22127
Dipole moment mu (Debye): 1.0297
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1085.135
Zero-point vibrational energy (Hartree): 0.156685
Internal energy at 0 K (Hartree): -460.189667
Internal energy at 298.15 K (Hartree): -460.180422
Enthalpy at 298.15 K (Hartree): -460.179477
Free energy at 298.15 K (Hartree): -460.223119
Heat capacity at 298.15 K (cal/mol K): 34.981
Atomization energy at 0 K (kcal/mol): -1827.6626331121
Atomization energy at 298.15 K (kcal/mol): -1838.7475795971
Atomization enthalpy at 298.15 K (kcal/mol): -1849.4158601061
Atomization free energy at 298.15 K (kcal/mol): -1698.8871186591