Molecule SMILES: OC1CC11C(O)CC1O
Rotational constants A, B, C (GHz): 2.32879, 1.43094, 1.27508
Dipole moment mu (Debye): 2.2841
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1098.452
Zero-point vibrational energy (Hartree): 0.157735
Internal energy at 0 K (Hartree): -460.115542
Internal energy at 298.15 K (Hartree): -460.106496
Enthalpy at 298.15 K (Hartree): -460.105552
Free energy at 298.15 K (Hartree): -460.148929
Heat capacity at 298.15 K (cal/mol K): 34.884
Atomization energy at 0 K (kcal/mol): -1781.1485284871
Atomization energy at 298.15 K (kcal/mol): -1792.358349263
Atomization enthalpy at 298.15 K (kcal/mol): -1803.027257281
Atomization free energy at 298.15 K (kcal/mol): -1652.332225949