Molecule SMILES: OC1C2C(O)CC12O
Rotational constants A, B, C (GHz): 3.28098, 1.94103, 1.52963
Dipole moment mu (Debye): 1.968
Isotropic polarizability alpha (Bohr^3): 60.02
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 847.27
Zero-point vibrational energy (Hartree): 0.129628
Internal energy at 0 K (Hartree): -420.831717
Internal energy at 298.15 K (Hartree): -420.824028
Enthalpy at 298.15 K (Hartree): -420.823084
Free energy at 298.15 K (Hartree): -420.863113
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1507.2364574241
Atomization energy at 298.15 K (kcal/mol): -1516.631522172
Atomization enthalpy at 298.15 K (kcal/mol): -1525.522069684
Atomization free energy at 298.15 K (kcal/mol): -1399.6688646441