Molecule SMILES: OCC12CC1CCC2O
Rotational constants A, B, C (GHz): 2.5169, 1.49722, 1.1223
Dipole moment mu (Debye): 3.2304
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1148.4816
Zero-point vibrational energy (Hartree): 0.183798
Internal energy at 0 K (Hartree): -424.223488
Internal energy at 298.15 K (Hartree): -424.214774
Enthalpy at 298.15 K (Hartree): -424.213829
Free energy at 298.15 K (Hartree): -424.256501
Heat capacity at 298.15 K (cal/mol K): 34.328
Atomization energy at 0 K (kcal/mol): -1985.21884785
Atomization energy at 298.15 K (kcal/mol): -1998.4147346111
Atomization enthalpy at 298.15 K (kcal/mol): -2010.26900713
Atomization free energy at 298.15 K (kcal/mol): -1843.052918846