Molecule SMILES: COC(=O)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.52455, 1.19306, 0.8681
Dipole moment mu (Debye): 2.7688
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1351.5406
Zero-point vibrational energy (Hartree): 0.157324
Internal energy at 0 K (Hartree): -460.177958
Internal energy at 298.15 K (Hartree): -460.168079
Enthalpy at 298.15 K (Hartree): -460.167135
Free energy at 298.15 K (Hartree): -460.213831
Heat capacity at 298.15 K (cal/mol K): 34.837
Atomization energy at 0 K (kcal/mol): -1820.3151302311
Atomization energy at 298.15 K (kcal/mol): -1831.00223601
Atomization enthalpy at 298.15 K (kcal/mol): -1841.671144028
Atomization free energy at 298.15 K (kcal/mol): -1693.0588150671