Molecule SMILES: OCCC1(O)C2CCC12
Rotational constants A, B, C (GHz): 2.64243, 1.09974, 0.91584
Dipole moment mu (Debye): 2.1489
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1350.0778
Zero-point vibrational energy (Hartree): 0.181473
Internal energy at 0 K (Hartree): -424.180788
Internal energy at 298.15 K (Hartree): -424.171256
Enthalpy at 298.15 K (Hartree): -424.170312
Free energy at 298.15 K (Hartree): -424.215317
Heat capacity at 298.15 K (cal/mol K): 35.923
Atomization energy at 0 K (kcal/mol): -1958.4242135501
Atomization energy at 298.15 K (kcal/mol): -1971.1067979491
Atomization enthalpy at 298.15 K (kcal/mol): -1982.9616979771
Atomization free energy at 298.15 K (kcal/mol): -1817.2095881901