Molecule SMILES: OC1C(O)C2CCCC12
Rotational constants A, B, C (GHz): 2.2549, 1.75236, 1.42748
Dipole moment mu (Debye): 2.2176
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1028.3741
Zero-point vibrational energy (Hartree): 0.184627
Internal energy at 0 K (Hartree): -424.226803
Internal energy at 298.15 K (Hartree): -424.218491
Enthalpy at 298.15 K (Hartree): -424.217547
Free energy at 298.15 K (Hartree): -424.259693
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -1987.2990401851
Atomization energy at 298.15 K (kcal/mol): -2000.747185564
Atomization enthalpy at 298.15 K (kcal/mol): -2012.6020855921
Atomization free energy at 298.15 K (kcal/mol): -1845.055927574