Molecule SMILES: OC1CC11OCC1O
Rotational constants A, B, C (GHz): 3.22232, 1.7469, 1.53428
Dipole moment mu (Debye): 1.4181
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 882.3828
Zero-point vibrational energy (Hartree): 0.129128
Internal energy at 0 K (Hartree): -420.82395
Internal energy at 298.15 K (Hartree): -420.816206
Enthalpy at 298.15 K (Hartree): -420.815262
Free energy at 298.15 K (Hartree): -420.855963
Heat capacity at 298.15 K (cal/mol K): 29.183
Atomization energy at 0 K (kcal/mol): -1502.3625950211
Atomization energy at 298.15 K (kcal/mol): -1511.7231467741
Atomization enthalpy at 298.15 K (kcal/mol): -1520.6136942861
Atomization free energy at 298.15 K (kcal/mol): -1395.182175294