Molecule SMILES: COC1CCC2OCC12
Rotational constants A, B, C (GHz): 3.07683, 1.30204, 1.06347
Dipole moment mu (Debye): 2.2464
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1199.1778
Zero-point vibrational energy (Hartree): 0.183871
Internal energy at 0 K (Hartree): -424.211697
Internal energy at 298.15 K (Hartree): -424.203287
Enthalpy at 298.15 K (Hartree): -424.202343
Free energy at 298.15 K (Hartree): -424.244975
Heat capacity at 298.15 K (cal/mol K): 31.937
Atomization energy at 0 K (kcal/mol): -1977.8198892311
Atomization energy at 298.15 K (kcal/mol): -1991.206538728
Atomization enthalpy at 298.15 K (kcal/mol): -2003.061438756
Atomization free energy at 298.15 K (kcal/mol): -1835.820250112