Molecule SMILES: C1CC1COC(=O)CO
Rotational constants A, B, C (GHz): 4.16644, 0.79832, 0.74252
Dipole moment mu (Debye): 3.0048
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1564.1808
Zero-point vibrational energy (Hartree): 0.157945
Internal energy at 0 K (Hartree): -460.178574
Internal energy at 298.15 K (Hartree): -460.168985
Enthalpy at 298.15 K (Hartree): -460.168041
Free energy at 298.15 K (Hartree): -460.214299
Heat capacity at 298.15 K (cal/mol K): 34.016
Atomization energy at 0 K (kcal/mol): -1820.7016757751
Atomization energy at 298.15 K (kcal/mol): -1831.570759164
Atomization enthalpy at 298.15 K (kcal/mol): -1842.239667182
Atomization free energy at 298.15 K (kcal/mol): -1693.352489279